 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.30  09:57:14
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Co  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Co  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.127  0.309  0.716-  43 1.97  51 1.99  44 2.02  39 2.03  38 2.08   2 2.78   3 2.78
   2  0.818  0.407  0.691-  44 1.97  49 1.99  45 2.02  37 2.03  39 2.08   1 2.78   3 2.78
   3  0.411  0.284  0.593-  45 1.97  50 1.99  43 2.02  38 2.03  37 2.08   2 2.78   1 2.78
   4  0.818  0.691  0.407-  46 1.97  54 1.99  47 2.02  42 2.03  41 2.08   6 2.78   5 2.78
   5  0.411  0.593  0.284-  47 1.97  52 1.99  48 2.02  40 2.03  42 2.08   4 2.78   6 2.78
   6  0.127  0.716  0.309-  48 1.97  53 1.99  46 2.02  41 2.03  40 2.08   4 2.78   5 2.78
   7  0.736  0.478  0.478-  19 1.09
   8  0.257  0.000  0.522-  20 1.09
   9  0.257  0.522  0.000-  21 1.09
  10  0.095  0.582  0.582-  34 1.09
  11  0.513  1.000  0.418-  35 1.09
  12  0.513  0.418  1.000-  36 1.09
  13  0.506  0.467  0.561-  37 1.34  19 1.41  22 1.44
  14  0.039  0.095  0.533-  38 1.34  20 1.41  23 1.44
  15  0.945  0.439  0.906-  39 1.34  21 1.41  24 1.44
  16  0.039  0.533  0.095-  40 1.34  21 1.41  25 1.44
  17  0.945  0.906  0.439-  41 1.34  20 1.41  26 1.44
  18  0.506  0.561  0.467-  42 1.34  19 1.41  27 1.44
  19  0.597  0.502  0.502-   7 1.09  18 1.41  13 1.41
  20  0.094  0.000  0.498-   8 1.09  14 1.41  17 1.41
  21  0.094  0.498  0.000-   9 1.09  16 1.41  15 1.41
  22  0.321  0.498  0.591-  34 1.39  13 1.44  28 1.46
  23  0.823  0.094  0.502-  35 1.39  14 1.44  29 1.46
  24  0.729  0.409  0.906-  36 1.39  15 1.44  30 1.46
  25  0.823  0.502  0.094-  36 1.39  16 1.44  31 1.46
  26  0.729  0.906  0.409-  35 1.39  17 1.44  32 1.46
  27  0.321  0.591  0.498-  34 1.39  18 1.44  33 1.46
  28  0.204  0.463  0.647-  49 1.27  43 1.30  22 1.46
  29  0.741  0.185  0.537-  50 1.27  44 1.30  23 1.46
  30  0.556  0.353  0.815-  51 1.27  45 1.30  24 1.46
  31  0.741  0.537  0.185-  52 1.27  46 1.30  25 1.46
  32  0.556  0.815  0.353-  53 1.27  47 1.30  26 1.46
  33  0.204  0.647  0.463-  54 1.27  48 1.30  27 1.46
  34  0.237  0.560  0.560-  10 1.09  27 1.39  22 1.39
  35  0.677  1.000  0.440-  11 1.09  23 1.39  26 1.39
  36  0.677  0.440  1.000-  12 1.09  25 1.39  24 1.39
  37  0.588  0.402  0.584-  13 1.34   2 2.03   3 2.08
  38  0.185  0.182  0.598-  14 1.34   3 2.03   1 2.08
  39  0.004  0.416  0.819-  15 1.34   1 2.03   2 2.08
  40  0.185  0.598  0.182-  16 1.34   5 2.03   6 2.08
  41  0.004  0.819  0.416-  17 1.34   6 2.03   4 2.08
  42  0.588  0.584  0.402-  18 1.34   4 2.03   5 2.08
  43  0.266  0.396  0.667-  28 1.30   1 1.97   3 2.02
  44  0.871  0.272  0.604-  29 1.30   2 1.97   1 2.02
  45  0.599  0.333  0.728-  30 1.30   3 1.97   2 2.02
  46  0.871  0.604  0.272-  31 1.30   4 1.97   6 2.02
  47  0.599  0.728  0.333-  32 1.30   5 1.97   4 2.02
  48  0.266  0.667  0.396-  33 1.30   6 1.97   5 2.02
  49  0.044  0.495  0.674-  28 1.27   2 1.99
  50  0.549  0.180  0.505-  29 1.27   3 1.99
  51  0.369  0.325  0.820-  30 1.27   1 1.99
  52  0.549  0.505  0.180-  31 1.27   5 1.99
  53  0.369  0.820  0.325-  32 1.27   6 1.99
  54  0.044  0.674  0.495-  33 1.27   4 1.99
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.021548  0.033511  0.016313      2.000000
  0.059686  0.043088  0.016145      2.000000
 -0.054728  0.014357  0.016648      2.000000
 -0.016590  0.023934  0.016480      2.000000
  0.021543 -0.004778  0.016301      2.000000
  0.059681  0.004799  0.016133      2.000000
 -0.054733 -0.023932  0.016636      2.000000
 -0.016595 -0.014355  0.016468      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 720000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21956
   dimension x,y,z NGX =    50 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   100 NGYF=  240 NGZF=  240
   support grid    NGXF=   100 NGYF=  240 NGZF=  240
   ions per type =               6   6  24  18
 NGX,Y,Z   is equivalent  to a cutoff of  12.55, 13.09, 13.09 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.09, 26.17, 26.17 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    49 NGY =  113 NGZ =  113
 SYSTEM =  unknown system                          
 POSCAR =  Co  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  12.32 28.35 28.35*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.100E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.93  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   9.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     264.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.15E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.17       163.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.961030  1.816083 12.566051  0.923579
  Thomas-Fermi vector in A             =   2.090366
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           38
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :     1305.02
      direct lattice vectors                 reciprocal lattice vectors
     6.550925798 -0.000514244 -0.989569215     0.152551845  0.038308105 -0.000670878
    -3.311194427 13.061053026 -7.131885401     0.000009638  0.076579059  0.000024010
     0.068246038 -0.004788426 15.245137613     0.009906723  0.038311336  0.065562370

  length of vectors
     6.625245377 15.245291209 15.245291119     0.157289626  0.076579063  0.076578888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1305.02
      direct lattice vectors                 reciprocal lattice vectors
     6.550925798 -0.000514244 -0.989569215     0.152551845  0.038308105 -0.000670878
    -3.311194427 13.061053026 -7.131885401     0.000009638  0.076579059  0.000024010
     0.068246038 -0.004788426 15.245137613     0.009906723  0.038311336  0.065562370

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02154807  0.03351111  0.01631274       0.125
   0.05968603  0.04308814  0.01614502       0.125
  -0.05472785  0.01435706  0.01664817       0.125
  -0.01658989  0.02393409  0.01648045       0.125
   0.02154325 -0.00477842  0.01630073       0.125
   0.05968121  0.00479861  0.01613301       0.125
  -0.05473267 -0.02393247  0.01663617       0.125
  -0.01659471 -0.01435544  0.01646845       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.25000000  0.25000000       0.125
   0.37500000  0.25000000  0.25000000       0.125
  -0.37500000  0.25000000  0.25000000       0.125
  -0.12500000  0.25000000  0.25000000       0.125
   0.12500000 -0.25000000  0.25000000       0.125
   0.37500000 -0.25000000  0.25000000       0.125
  -0.37500000 -0.25000000  0.25000000       0.125
  -0.12500000 -0.25000000  0.25000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.12704434  0.30937732  0.71594518
   0.81789290  0.40677183  0.69080792
   0.41116239  0.28416638  0.59323346
   0.81791477  0.69081401  0.40677164
   0.41118013  0.59323411  0.28416201
   0.12705760  0.71594662  0.30937350
   0.73580656  0.47816497  0.47816750
   0.25747493  0.00021373  0.52191418
   0.25748217  0.52190228  0.00019506
   0.09513113  0.58185547  0.58185932
   0.51299262  0.99994427  0.41794766
   0.51299737  0.41794271  0.99993889
   0.50611220  0.46687800  0.56135626
   0.03903320  0.09463650  0.53301603
   0.94460218  0.43861257  0.90558670
   0.03905506  0.53300551  0.09462964
   0.94461227  0.90559437  0.43862080
   0.50613037  0.56135795  0.46688143
   0.59689513  0.50222687  0.50222856
   0.09448710  0.00016019  0.49779308
   0.09449405  0.49778217  0.00014718
   0.32078324  0.49781487  0.59131089
   0.82272030  0.09357110  0.50204316
   0.72932206  0.40858617  0.90647817
   0.82273544  0.50203158  0.09356330
   0.72932579  0.90648675  0.40859179
   0.32078372  0.59130751  0.49781348
   0.20353445  0.46250442  0.64740707
   0.74096414  0.18503441  0.53737590
   0.55611737  0.35250821  0.81498673
   0.74097668  0.53736227  0.18503171
   0.55611787  0.81498206  0.35250622
   0.20354292  0.64741253  0.46250562
   0.23664633  0.55961808  0.55961777
   0.67678114  0.99999487  0.44023680
   0.67678894  0.44022763  0.99998655
   0.58793018  0.40225066  0.58367025
   0.18545177  0.18166508  0.59765560
   0.00408827  0.41633871  0.81860367
   0.18547020  0.59764211  0.18166190
   0.00410591  0.81861131  0.41634161
   0.58792595  0.58366568  0.40223974
   0.26637429  0.39555024  0.66737310
   0.87084247  0.27199048  0.60441526
   0.59893988  0.33275605  0.72809054
   0.87084097  0.60440917  0.27198209
   0.59894365  0.72808918  0.33275822
   0.26636714  0.66736204  0.39554109
   0.04367163  0.49486757  0.67437141
   0.54871509  0.17962338  0.50502692
   0.36921228  0.32547588  0.82029157
   0.54873204  0.50502071  0.17962765
   0.36921302  0.82028366  0.32546317
   0.04366869  0.67437075  0.49486061
 
 position of ions in cartesian coordinates  (Angst):
  -0.14329000  4.03730000  8.58252000
   4.05820000  5.30914000  6.82105000
   1.79305000  3.70846000  6.61041000
   3.09844000  9.02039000  0.46510000
   0.74869000  7.74669000 -0.30568000
  -1.51718000  9.34947000 -0.51534000
   3.26955000  6.24267000  3.15138000
   1.72161000  0.00016000  7.70034000
  -0.04136000  6.81646000 -3.97397000
  -1.26373000  7.59681000  4.62666000
   0.07809000 13.05806000 -1.26746000
   2.04496000  5.45372000 11.75584000
   1.80789000  6.09497000  4.72740000
  -0.02128000  1.23348000  7.41234000
   4.79749000  5.72392000  9.74291000
  -1.50258000  6.96114000 -2.39734000
   3.21942000 11.82543000 -0.70652000
   1.48872000  7.32943000  2.61328000
   2.28152000  6.55690000  3.48405000
   0.65242000 -0.00034000  7.49428000
  -1.02922000  6.50151000 -3.64139000
   0.49342000  6.49899000  5.14682000
   5.11401000  1.21931000  6.17224000
   3.48669000  5.33185000 10.18368000
   3.73374000  6.55619000 -2.96820000
   1.80409000 11.83734000 -0.95764000
   0.17747000  7.72055000  3.05466000
  -0.15392000  6.03759000  6.36987000
   4.27799000  2.41379000  6.13949000
   2.53148000  4.59994000  9.36022000
   3.08740000  7.01725000 -1.74482000
   0.96858000 10.64255000 -0.98867000
  -0.77875000  8.45357000  2.23227000
  -0.26456000  7.30640000  4.30614000
   1.15241000 13.05853000 -1.09010000
   3.04416000  5.74470000 11.43555000
   2.55939000  5.25072000  5.44753000
   0.65414000  2.36978000  7.63221000
  -1.29593000  5.43390000  9.50640000
  -0.75151000  7.80487000 -1.67639000
  -2.65527000 10.68993000  0.50488000
   1.94628000  7.62106000  1.38777000
   0.48080000  5.16297000  7.08958000
   4.84546000  3.54914000  6.41283000
   2.87148000  4.34235000  8.13397000
   3.72206000  7.89247000 -1.02593000
   1.53550000  9.50771000 -0.71240000
  -0.43782000  8.71442000  1.00694000
  -1.30649000  6.46024000  6.70833000
   3.03429000  2.34337000  5.87516000
   1.39695000  4.24694000  9.81884000
   1.93474000  6.59496000 -1.40631000
  -0.27522000 10.71202000 -1.25380000
  -1.91313000  8.80560000  2.69147000
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   35155
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   35138
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   35140
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   35150
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   35165
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35131
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35131
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   35165

 maximum and minimum number of plane-waves per node :      3540     3483

 maximum number of plane-waves:     35165
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   28   IZMAX=   28
   IXMIN=  -12   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to  50
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   111866. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19316. kBytes
   fftplans  :       4139. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      46869. kBytes
 
     INWAV:  cpu time    5.6014: real time    5.6103
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 57   NGZ = 57
  (NGX  =100   NGY  =240   NGZ  =240)
  gives a total of  81225 points

 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          459 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.162
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0035: real time    0.0040


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1469: real time    0.1530
    SETDIJ:  cpu time    0.0254: real time    0.0303
    TRIAL :  cpu time    4.5150: real time    4.5822
    CORREC:  cpu time    1.4985: real time    1.5017
    CHARGE:  cpu time    0.2870: real time    0.2869
    --------------------------------------------
      LOOP:  cpu time    6.4881: real time    6.5714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3995017E+03  (-0.2981996E-08)
 number of electron     264.0000025 magnetization      18.0000002
 augmentation part       45.3747432 magnetization      12.9828885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.11920666
  Ewald energy   TEWEN  =     15016.39900921
  -Hartree energ DENC   =    -29967.81835317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       959.91968027
  PAW double counting   =     24242.90254131   -24619.92503048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2544.22290786
  atomic energy  EATOM  =     16269.12415543
  ---------------------------------------------------
  free energy    TOTEN  =      -399.50169863 eV

  energy without entropy =     -399.50169863  energy(sigma->0) =     -399.50169863


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1383: real time    0.1383
    SETDIJ:  cpu time    0.0121: real time    0.0121
    TRIAL :  cpu time    4.4747: real time    4.4762
    CORREC:  cpu time    1.5073: real time    1.5077
    CHARGE:  cpu time    0.2875: real time    0.2874
    --------------------------------------------
      LOOP:  cpu time    6.4207: real time    6.4235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2655725E-09  (-0.2511117E-08)
 number of electron     264.0000025 magnetization      18.0000002
 augmentation part       45.3747449 magnetization      12.9828872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       244.11920666
  Ewald energy   TEWEN  =     15016.39900921
  -Hartree energ DENC   =    -29967.81830752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       959.91967645
  PAW double counting   =     24242.90512426   -24619.92761145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2544.22295167
  atomic energy  EATOM  =     16269.12415543
  ---------------------------------------------------
  free energy    TOTEN  =      -399.50169863 eV

  energy without entropy =     -399.50169863  energy(sigma->0) =     -399.50169863


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1255


 average (electrostatic) potential at core
  the test charge radii are     1.0452  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -90.6170       2 -90.6154       3 -90.6166       4 -90.6154       5 -90.6173
       6 -90.6167       7 -39.2602       8 -39.2623       9 -39.2622      10 -39.2289
      11 -39.2302      12 -39.2300      13 -57.7295      14 -57.7305      15 -57.7308
      16 -57.7306      17 -57.7308      18 -57.7295      19 -55.8756      20 -55.8773
      21 -55.8774      22 -56.3015      23 -56.3027      24 -56.3032      25 -56.3028
      26 -56.3034      27 -56.3016      28 -59.1111      29 -59.1116      30 -59.1118
      31 -59.1116      32 -59.1121      33 -59.1112      34 -56.2607      35 -56.2634
      36 -56.2634      37 -77.8226      38 -77.8239      39 -77.8235      40 -77.8239
      41 -77.8235      42 -77.8223      43 -78.4475      44 -78.4473      45 -78.4487
      46 -78.4471      47 -78.4493      48 -78.4477      49 -77.7723      50 -77.7731
      51 -77.7713      52 -77.7732      53 -77.7716      54 -77.7725
 
 
 
 E-fermi :  -1.7368     XC(G=0):  -4.7768     alpha+bet : -3.8873


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7367      1.00000
      2     -24.7355      1.00000
      3     -24.5699      1.00000
      4     -24.5629      1.00000
      5     -24.5397      1.00000
      6     -24.5386      1.00000
      7     -22.8545      1.00000
      8     -22.8463      1.00000
      9     -22.8426      1.00000
     10     -22.7747      1.00000
     11     -22.7583      1.00000
     12     -22.7534      1.00000
     13     -22.2653      1.00000
     14     -22.2525      1.00000
     15     -22.2509      1.00000
     16     -22.2485      1.00000
     17     -22.2323      1.00000
     18     -22.2314      1.00000
     19     -18.4121      1.00000
     20     -18.4066      1.00000
     21     -18.3825      1.00000
     22     -16.1192      1.00000
     23     -16.0994      1.00000
     24     -16.0302      1.00000
     25     -15.8628      1.00000
     26     -15.8427      1.00000
     27     -15.8404      1.00000
     28     -13.2512      1.00000
     29     -13.1965      1.00000
     30     -13.0337      1.00000
     31     -12.9647      1.00000
     32     -12.8703      1.00000
     33     -12.8660      1.00000
     34     -11.9788      1.00000
     35     -11.9749      1.00000
     36     -11.9211      1.00000
     37     -11.5557      1.00000
     38     -11.4809      1.00000
     39     -11.3618      1.00000
     40     -10.7931      1.00000
     41     -10.7090      1.00000
     42     -10.6661      1.00000
     43     -10.1475      1.00000
     44     -10.1284      1.00000
     45     -10.0906      1.00000
     46      -9.9559      1.00000
     47      -9.9173      1.00000
     48      -9.9001      1.00000
     49      -9.5171      1.00000
     50      -9.5146      1.00000
     51      -9.4425      1.00000
     52      -9.2267      1.00000
     53      -9.2089      1.00000
     54      -9.1279      1.00000
     55      -8.9645      1.00000
     56      -8.8937      1.00000
     57      -8.8880      1.00000
     58      -8.7283      1.00000
     59      -8.7272      1.00000
     60      -8.6933      1.00000
     61      -8.4982      1.00000
     62      -8.2650      1.00000
     63      -8.2267      1.00000
     64      -8.0437      1.00000
     65      -7.8594      1.00000
     66      -7.8541      1.00000
     67      -7.7249      1.00000
     68      -7.7115      1.00000
     69      -7.6801      1.00000
     70      -7.5685      1.00000
     71      -7.5668      1.00000
     72      -7.5614      1.00000
     73      -7.2080      1.00000
     74      -7.1843      1.00000
     75      -7.1648      1.00000
     76      -6.8569      1.00000
     77      -6.8049      1.00000
     78      -6.7876      1.00000
     79      -6.7100      1.00000
     80      -6.6440      1.00000
     81      -6.6415      1.00000
     82      -6.2158      1.00000
     83      -6.2129      1.00000
     84      -6.2111      1.00000
     85      -5.9409      1.00000
     86      -5.9262      1.00000
     87      -5.8001      1.00000
     88      -5.7188      1.00000
     89      -5.6834      1.00000
     90      -5.6789      1.00000
     91      -5.4941      1.00000
     92      -5.4941      1.00000
     93      -5.4527      1.00000
     94      -5.3580      1.00000
     95      -5.3471      1.00000
     96      -5.3374      1.00000
     97      -5.3051      1.00000
     98      -5.0585      1.00000
     99      -5.0456      1.00000
    100      -4.8639      1.00000
    101      -4.8574      1.00000
    102      -4.7514      1.00000
    103      -4.6210      1.00000
    104      -4.3816      1.00000
    105      -4.3804      1.00000
    106      -4.3445      1.00000
    107      -4.2556      1.00000
    108      -4.2480      1.00000
    109      -4.1509      1.00000
    110      -4.0798      1.00000
    111      -4.0499      1.00000
    112      -3.9510      1.00000
    113      -3.9404      1.00000
    114      -3.7150      1.00000
    115      -3.6873      1.00000
    116      -3.6194      1.00000
    117      -3.6060      1.00000
    118      -3.5757      1.00000
    119      -3.5720      1.00000
    120      -3.4213      1.00000
    121      -3.4170      1.00000
    122      -3.3923      1.00000
    123      -3.3901      1.00000
    124      -3.3128      1.00000
    125      -3.2464      1.00000
    126      -3.2462      1.00000
    127      -3.1823      1.00000
    128      -3.1568      1.00000
    129      -3.1449      1.00000
    130      -3.0512      1.00000
    131      -3.0373      1.00000
    132      -3.0109      1.00000
    133      -2.9304      1.00000
    134      -2.7788      1.00000
    135      -2.7672      1.00000
    136      -2.3545      1.00000
    137      -2.3275      1.00000
    138      -2.3211      1.00000
    139      -2.1951      1.00000
    140      -2.1808      1.00000
    141      -2.1763      1.00000
    142       0.6445      0.00000
    143       0.6506      0.00000
    144       0.6630      0.00000
    145       0.6996      0.00000
    146       0.7150      0.00000
    147       0.7207      0.00000
    148       2.0051      0.00000
    149       2.0719      0.00000
    150       2.3111      0.00000
    151       2.3269      0.00000
    152       2.3360      0.00000
    153       2.5147      0.00000
    154       2.8352      0.00000
    155       2.8934      0.00000
    156       2.9650      0.00000
    157       3.5690      0.00000
    158       3.7026      0.00000
    159       3.7170      0.00000
    160       3.8788      0.00000
    161       3.8918      0.00000
    162       3.9549      0.00000
    163       3.9962      0.00000
    164       4.2512      0.00000
    165       4.3050      0.00000
    166       4.6517      0.00000
    167       4.6770      0.00000
    168       4.7938      0.00000
    169       4.8356      0.00000
    170       5.2118      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6869      1.00000
      2     -24.6859      1.00000
      3     -24.6215      1.00000
      4     -24.6150      1.00000
      5     -24.5288      1.00000
      6     -24.5276      1.00000
      7     -22.8916      1.00000
      8     -22.8707      1.00000
      9     -22.8625      1.00000
     10     -22.8160      1.00000
     11     -22.7662      1.00000
     12     -22.7568      1.00000
     13     -22.2584      1.00000
     14     -22.2451      1.00000
     15     -22.2419      1.00000
     16     -22.2399      1.00000
     17     -22.1912      1.00000
     18     -22.1894      1.00000
     19     -18.3962      1.00000
     20     -18.3917      1.00000
     21     -18.3822      1.00000
     22     -16.0854      1.00000
     23     -16.0732      1.00000
     24     -16.0474      1.00000
     25     -15.8920      1.00000
     26     -15.8656      1.00000
     27     -15.8596      1.00000
     28     -13.1946      1.00000
     29     -13.1655      1.00000
     30     -13.1011      1.00000
     31     -13.0276      1.00000
     32     -12.8799      1.00000
     33     -12.8684      1.00000
     34     -11.9600      1.00000
     35     -11.9578      1.00000
     36     -11.9466      1.00000
     37     -11.4953      1.00000
     38     -11.4828      1.00000
     39     -11.4265      1.00000
     40     -10.6956      1.00000
     41     -10.6621      1.00000
     42     -10.6386      1.00000
     43     -10.1653      1.00000
     44     -10.1519      1.00000
     45     -10.1494      1.00000
     46     -10.0980      1.00000
     47      -9.9668      1.00000
     48      -9.8737      1.00000
     49      -9.5005      1.00000
     50      -9.5004      1.00000
     51      -9.4354      1.00000
     52      -9.2554      1.00000
     53      -9.2398      1.00000
     54      -9.1679      1.00000
     55      -8.9147      1.00000
     56      -8.9083      1.00000
     57      -8.7641      1.00000
     58      -8.6741      1.00000
     59      -8.6659      1.00000
     60      -8.5720      1.00000
     61      -8.3743      1.00000
     62      -8.3361      1.00000
     63      -8.3122      1.00000
     64      -8.1399      1.00000
     65      -7.9000      1.00000
     66      -7.8723      1.00000
     67      -7.8282      1.00000
     68      -7.7636      1.00000
     69      -7.7167      1.00000
     70      -7.6844      1.00000
     71      -7.6483      1.00000
     72      -7.5033      1.00000
     73      -7.1798      1.00000
     74      -7.1453      1.00000
     75      -7.0348      1.00000
     76      -6.8418      1.00000
     77      -6.7388      1.00000
     78      -6.7380      1.00000
     79      -6.6764      1.00000
     80      -6.6640      1.00000
     81      -6.6226      1.00000
     82      -6.2715      1.00000
     83      -6.2643      1.00000
     84      -6.2637      1.00000
     85      -5.7618      1.00000
     86      -5.7382      1.00000
     87      -5.7228      1.00000
     88      -5.6992      1.00000
     89      -5.6395      1.00000
     90      -5.6156      1.00000
     91      -5.5884      1.00000
     92      -5.5737      1.00000
     93      -5.4983      1.00000
     94      -5.2911      1.00000
     95      -5.2582      1.00000
     96      -5.2478      1.00000
     97      -5.2167      1.00000
     98      -5.1874      1.00000
     99      -5.1871      1.00000
    100      -4.7960      1.00000
    101      -4.7516      1.00000
    102      -4.6390      1.00000
    103      -4.5503      1.00000
    104      -4.5069      1.00000
    105      -4.5028      1.00000
    106      -4.4610      1.00000
    107      -4.4564      1.00000
    108      -4.2017      1.00000
    109      -4.1135      1.00000
    110      -4.1078      1.00000
    111      -4.0707      1.00000
    112      -3.8443      1.00000
    113      -3.8379      1.00000
    114      -3.7838      1.00000
    115      -3.7771      1.00000
    116      -3.7127      1.00000
    117      -3.6474      1.00000
    118      -3.5244      1.00000
    119      -3.5240      1.00000
    120      -3.4685      1.00000
    121      -3.4541      1.00000
    122      -3.4331      1.00000
    123      -3.4241      1.00000
    124      -3.3177      1.00000
    125      -3.2667      1.00000
    126      -3.2600      1.00000
    127      -3.1736      1.00000
    128      -3.1007      1.00000
    129      -3.0719      1.00000
    130      -2.9906      1.00000
    131      -2.9715      1.00000
    132      -2.9489      1.00000
    133      -2.8386      1.00000
    134      -2.7699      1.00000
    135      -2.7657      1.00000
    136      -2.4850      1.00000
    137      -2.4792      1.00000
    138      -2.4393      1.00000
    139      -2.4062      1.00000
    140      -2.2105      1.00000
    141      -2.1796      1.00000
    142       0.5754      0.00000
    143       0.5812      0.00000
    144       0.5865      0.00000
    145       0.7992      0.00000
    146       0.8374      0.00000
    147       0.8560      0.00000
    148       2.2880      0.00000
    149       2.3338      0.00000
    150       2.3914      0.00000
    151       2.4610      0.00000
    152       2.4669      0.00000
    153       2.5115      0.00000
    154       2.8902      0.00000
    155       3.0784      0.00000
    156       3.1214      0.00000
    157       3.2956      0.00000
    158       3.7004      0.00000
    159       3.7408      0.00000
    160       3.7794      0.00000
    161       3.7824      0.00000
    162       3.8036      0.00000
    163       4.1277      0.00000
    164       4.2091      0.00000
    165       4.2379      0.00000
    166       4.2917      0.00000
    167       4.4123      0.00000
    168       4.4931      0.00000
    169       4.5432      0.00000
    170       5.0317      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6890      1.00000
      2     -24.6837      1.00000
      3     -24.6193      1.00000
      4     -24.6172      1.00000
      5     -24.5301      1.00000
      6     -24.5262      1.00000
      7     -22.8870      1.00000
      8     -22.8820      1.00000
      9     -22.8549      1.00000
     10     -22.8125      1.00000
     11     -22.7789      1.00000
     12     -22.7484      1.00000
     13     -22.2538      1.00000
     14     -22.2531      1.00000
     15     -22.2440      1.00000
     16     -22.2339      1.00000
     17     -22.1934      1.00000
     18     -22.1878      1.00000
     19     -18.4013      1.00000
     20     -18.3857      1.00000
     21     -18.3830      1.00000
     22     -16.1058      1.00000
     23     -16.0560      1.00000
     24     -16.0429      1.00000
     25     -15.8794      1.00000
     26     -15.8783      1.00000
     27     -15.8605      1.00000
     28     -13.2684      1.00000
     29     -13.1581      1.00000
     30     -13.0591      1.00000
     31     -12.9327      1.00000
     32     -12.9224      1.00000
     33     -12.8803      1.00000
     34     -11.9633      1.00000
     35     -11.9577      1.00000
     36     -11.9413      1.00000
     37     -11.6373      1.00000
     38     -11.4667      1.00000
     39     -11.3354      1.00000
     40     -10.7134      1.00000
     41     -10.6379      1.00000
     42     -10.5398      1.00000
     43     -10.2336      1.00000
     44     -10.2063      1.00000
     45     -10.1451      1.00000
     46     -10.1208      1.00000
     47     -10.0062      1.00000
     48      -9.7534      1.00000
     49      -9.4899      1.00000
     50      -9.4898      1.00000
     51      -9.4395      1.00000
     52      -9.2996      1.00000
     53      -9.2400      1.00000
     54      -9.1927      1.00000
     55      -8.9185      1.00000
     56      -8.8942      1.00000
     57      -8.7366      1.00000
     58      -8.7237      1.00000
     59      -8.6707      1.00000
     60      -8.4811      1.00000
     61      -8.4788      1.00000
     62      -8.3517      1.00000
     63      -8.2596      1.00000
     64      -8.0203      1.00000
     65      -8.0144      1.00000
     66      -7.8478      1.00000
     67      -7.8326      1.00000
     68      -7.8140      1.00000
     69      -7.7200      1.00000
     70      -7.6862      1.00000
     71      -7.5882      1.00000
     72      -7.4807      1.00000
     73      -7.2382      1.00000
     74      -7.1211      1.00000
     75      -7.0424      1.00000
     76      -6.8017      1.00000
     77      -6.7878      1.00000
     78      -6.7748      1.00000
     79      -6.6545      1.00000
     80      -6.6440      1.00000
     81      -6.5938      1.00000
     82      -6.2909      1.00000
     83      -6.2667      1.00000
     84      -6.2580      1.00000
     85      -5.8498      1.00000
     86      -5.7682      1.00000
     87      -5.7030      1.00000
     88      -5.6809      1.00000
     89      -5.6357      1.00000
     90      -5.6111      1.00000
     91      -5.5844      1.00000
     92      -5.5572      1.00000
     93      -5.3776      1.00000
     94      -5.3303      1.00000
     95      -5.2658      1.00000
     96      -5.2231      1.00000
     97      -5.2138      1.00000
     98      -5.1926      1.00000
     99      -5.1849      1.00000
    100      -4.8830      1.00000
    101      -4.7421      1.00000
    102      -4.5928      1.00000
    103      -4.5701      1.00000
    104      -4.5226      1.00000
    105      -4.4782      1.00000
    106      -4.4688      1.00000
    107      -4.4683      1.00000
    108      -4.1873      1.00000
    109      -4.1535      1.00000
    110      -4.0783      1.00000
    111      -4.0409      1.00000
    112      -3.8513      1.00000
    113      -3.8329      1.00000
    114      -3.8199      1.00000
    115      -3.7816      1.00000
    116      -3.6778      1.00000
    117      -3.6601      1.00000
    118      -3.5320      1.00000
    119      -3.5262      1.00000
    120      -3.4749      1.00000
    121      -3.4732      1.00000
    122      -3.4228      1.00000
    123      -3.4067      1.00000
    124      -3.2833      1.00000
    125      -3.2750      1.00000
    126      -3.2341      1.00000
    127      -3.2021      1.00000
    128      -3.1295      1.00000
    129      -3.0401      1.00000
    130      -3.0186      1.00000
    131      -2.9612      1.00000
    132      -2.8926      1.00000
    133      -2.8841      1.00000
    134      -2.8169      1.00000
    135      -2.7612      1.00000
    136      -2.5030      1.00000
    137      -2.4826      1.00000
    138      -2.4077      1.00000
    139      -2.3678      1.00000
    140      -2.2523      1.00000
    141      -2.1547      1.00000
    142       0.5635      0.00000
    143       0.5749      0.00000
    144       0.5997      0.00000
    145       0.7897      0.00000
    146       0.8286      0.00000
    147       0.8793      0.00000
    148       2.1592      0.00000
    149       2.4048      0.00000
    150       2.4451      0.00000
    151       2.4651      0.00000
    152       2.5007      0.00000
    153       2.6473      0.00000
    154       2.7204      0.00000
    155       3.0121      0.00000
    156       3.1650      0.00000
    157       3.4798      0.00000
    158       3.5070      0.00000
    159       3.7278      0.00000
    160       3.7359      0.00000
    161       3.7543      0.00000
    162       3.8219      0.00000
    163       4.0129      0.00000
    164       4.2095      0.00000
    165       4.3198      0.00000
    166       4.4228      0.00000
    167       4.4846      0.00000
    168       4.6925      0.00000
    169       4.8877      0.00000
    170       5.0476      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7378      1.00000
      2     -24.7343      1.00000
      3     -24.5676      1.00000
      4     -24.5653      1.00000
      5     -24.5421      1.00000
      6     -24.5360      1.00000
      7     -22.8570      1.00000
      8     -22.8534      1.00000
      9     -22.8269      1.00000
     10     -22.7802      1.00000
     11     -22.7710      1.00000
     12     -22.7412      1.00000
     13     -22.2627      1.00000
     14     -22.2603      1.00000
     15     -22.2488      1.00000
     16     -22.2421      1.00000
     17     -22.2372      1.00000
     18     -22.2297      1.00000
     19     -18.4192      1.00000
     20     -18.3962      1.00000
     21     -18.3857      1.00000
     22     -16.1411      1.00000
     23     -16.0699      1.00000
     24     -16.0364      1.00000
     25     -15.8562      1.00000
     26     -15.8475      1.00000
     27     -15.8433      1.00000
     28     -13.3152      1.00000
     29     -13.1470      1.00000
     30     -13.0199      1.00000
     31     -12.9217      1.00000
     32     -12.8927      1.00000
     33     -12.8698      1.00000
     34     -11.9835      1.00000
     35     -11.9700      1.00000
     36     -11.9200      1.00000
     37     -11.6622      1.00000
     38     -11.4569      1.00000
     39     -11.3140      1.00000
     40     -10.7868      1.00000
     41     -10.7082      1.00000
     42     -10.5771      1.00000
     43     -10.2470      1.00000
     44     -10.1897      1.00000
     45     -10.0691      1.00000
     46     -10.0000      1.00000
     47      -9.9175      1.00000
     48      -9.7501      1.00000
     49      -9.5188      1.00000
     50      -9.5057      1.00000
     51      -9.4569      1.00000
     52      -9.2745      1.00000
     53      -9.2287      1.00000
     54      -9.1369      1.00000
     55      -8.9441      1.00000
     56      -8.8912      1.00000
     57      -8.8522      1.00000
     58      -8.7874      1.00000
     59      -8.7243      1.00000
     60      -8.6049      1.00000
     61      -8.5784      1.00000
     62      -8.2909      1.00000
     63      -8.1864      1.00000
     64      -8.0073      1.00000
     65      -7.9236      1.00000
     66      -7.8045      1.00000
     67      -7.7987      1.00000
     68      -7.6603      1.00000
     69      -7.6219      1.00000
     70      -7.5715      1.00000
     71      -7.5623      1.00000
     72      -7.5566      1.00000
     73      -7.2799      1.00000
     74      -7.2013      1.00000
     75      -7.1343      1.00000
     76      -6.8652      1.00000
     77      -6.8037      1.00000
     78      -6.7707      1.00000
     79      -6.6735      1.00000
     80      -6.6690      1.00000
     81      -6.6492      1.00000
     82      -6.2242      1.00000
     83      -6.2221      1.00000
     84      -6.2083      1.00000
     85      -5.9849      1.00000
     86      -5.9000      1.00000
     87      -5.7766      1.00000
     88      -5.7649      1.00000
     89      -5.6717      1.00000
     90      -5.6308      1.00000
     91      -5.6037      1.00000
     92      -5.4492      1.00000
     93      -5.3933      1.00000
     94      -5.3692      1.00000
     95      -5.3252      1.00000
     96      -5.3107      1.00000
     97      -5.2324      1.00000
     98      -5.1881      1.00000
     99      -5.0292      1.00000
    100      -4.8839      1.00000
    101      -4.8411      1.00000
    102      -4.7072      1.00000
    103      -4.6706      1.00000
    104      -4.3878      1.00000
    105      -4.3740      1.00000
    106      -4.3188      1.00000
    107      -4.3066      1.00000
    108      -4.1985      1.00000
    109      -4.1779      1.00000
    110      -4.1026      1.00000
    111      -4.0131      1.00000
    112      -3.9325      1.00000
    113      -3.9190      1.00000
    114      -3.8285      1.00000
    115      -3.6567      1.00000
    116      -3.5951      1.00000
    117      -3.5891      1.00000
    118      -3.5641      1.00000
    119      -3.5598      1.00000
    120      -3.4368      1.00000
    121      -3.4324      1.00000
    122      -3.3934      1.00000
    123      -3.3787      1.00000
    124      -3.2695      1.00000
    125      -3.2649      1.00000
    126      -3.2409      1.00000
    127      -3.2039      1.00000
    128      -3.1887      1.00000
    129      -3.1089      1.00000
    130      -3.0900      1.00000
    131      -3.0535      1.00000
    132      -2.9924      1.00000
    133      -2.9106      1.00000
    134      -2.7919      1.00000
    135      -2.7622      1.00000
    136      -2.3954      1.00000
    137      -2.3334      1.00000
    138      -2.2313      1.00000
    139      -2.2271      1.00000
    140      -2.1954      1.00000
    141      -2.1641      1.00000
    142       0.6259      0.00000
    143       0.6383      0.00000
    144       0.6718      0.00000
    145       0.6888      0.00000
    146       0.7200      0.00000
    147       0.7490      0.00000
    148       1.9322      0.00000
    149       2.1379      0.00000
    150       2.3121      0.00000
    151       2.3473      0.00000
    152       2.3535      0.00000
    153       2.6090      0.00000
    154       2.7004      0.00000
    155       2.8267      0.00000
    156       3.0135      0.00000
    157       3.6230      0.00000
    158       3.6315      0.00000
    159       3.7362      0.00000
    160       3.8195      0.00000
    161       3.9149      0.00000
    162       3.9361      0.00000
    163       4.0745      0.00000
    164       4.2569      0.00000
    165       4.3572      0.00000
    166       4.6037      0.00000
    167       4.7670      0.00000
    168       4.8130      0.00000
    169       5.1640      0.00000
    170       5.3783      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7386      1.00000
      2     -24.7335      1.00000
      3     -24.5679      1.00000
      4     -24.5652      1.00000
      5     -24.5411      1.00000
      6     -24.5368      1.00000
      7     -22.8577      1.00000
      8     -22.8499      1.00000
      9     -22.8319      1.00000
     10     -22.7810      1.00000
     11     -22.7648      1.00000
     12     -22.7445      1.00000
     13     -22.2625      1.00000
     14     -22.2592      1.00000
     15     -22.2514      1.00000
     16     -22.2415      1.00000
     17     -22.2357      1.00000
     18     -22.2304      1.00000
     19     -18.4248      1.00000
     20     -18.3897      1.00000
     21     -18.3865      1.00000
     22     -16.1570      1.00000
     23     -16.0524      1.00000
     24     -16.0370      1.00000
     25     -15.8563      1.00000
     26     -15.8497      1.00000
     27     -15.8413      1.00000
     28     -13.3473      1.00000
     29     -13.0975      1.00000
     30     -13.0271      1.00000
     31     -12.9278      1.00000
     32     -12.8959      1.00000
     33     -12.8668      1.00000
     34     -11.9833      1.00000
     35     -11.9564      1.00000
     36     -11.9206      1.00000
     37     -11.7157      1.00000
     38     -11.4123      1.00000
     39     -11.3344      1.00000
     40     -10.7687      1.00000
     41     -10.7220      1.00000
     42     -10.5457      1.00000
     43     -10.2606      1.00000
     44     -10.1857      1.00000
     45     -10.0485      1.00000
     46     -10.0350      1.00000
     47      -9.8886      1.00000
     48      -9.7693      1.00000
     49      -9.5374      1.00000
     50      -9.5198      1.00000
     51      -9.4486      1.00000
     52      -9.3090      1.00000
     53      -9.2028      1.00000
     54      -9.1292      1.00000
     55      -8.9471      1.00000
     56      -8.8987      1.00000
     57      -8.8375      1.00000
     58      -8.7773      1.00000
     59      -8.7452      1.00000
     60      -8.5910      1.00000
     61      -8.5461      1.00000
     62      -8.3287      1.00000
     63      -8.1695      1.00000
     64      -8.0062      1.00000
     65      -7.9075      1.00000
     66      -7.8236      1.00000
     67      -7.7813      1.00000
     68      -7.6873      1.00000
     69      -7.6266      1.00000
     70      -7.5681      1.00000
     71      -7.5631      1.00000
     72      -7.5512      1.00000
     73      -7.2770      1.00000
     74      -7.2179      1.00000
     75      -7.1105      1.00000
     76      -6.8518      1.00000
     77      -6.8160      1.00000
     78      -6.7681      1.00000
     79      -6.6800      1.00000
     80      -6.6650      1.00000
     81      -6.6482      1.00000
     82      -6.2240      1.00000
     83      -6.2217      1.00000
     84      -6.2098      1.00000
     85      -5.9882      1.00000
     86      -5.9342      1.00000
     87      -5.7709      1.00000
     88      -5.7581      1.00000
     89      -5.6753      1.00000
     90      -5.6282      1.00000
     91      -5.5788      1.00000
     92      -5.4838      1.00000
     93      -5.3897      1.00000
     94      -5.3702      1.00000
     95      -5.3188      1.00000
     96      -5.3117      1.00000
     97      -5.2247      1.00000
     98      -5.1476      1.00000
     99      -5.0422      1.00000
    100      -4.8828      1.00000
    101      -4.8536      1.00000
    102      -4.7061      1.00000
    103      -4.6609      1.00000
    104      -4.3919      1.00000
    105      -4.3826      1.00000
    106      -4.3069      1.00000
    107      -4.2969      1.00000
    108      -4.2191      1.00000
    109      -4.1890      1.00000
    110      -4.1254      1.00000
    111      -3.9974      1.00000
    112      -3.9296      1.00000
    113      -3.9045      1.00000
    114      -3.8052      1.00000
    115      -3.6881      1.00000
    116      -3.5907      1.00000
    117      -3.5850      1.00000
    118      -3.5696      1.00000
    119      -3.5610      1.00000
    120      -3.4418      1.00000
    121      -3.4350      1.00000
    122      -3.3915      1.00000
    123      -3.3792      1.00000
    124      -3.2737      1.00000
    125      -3.2596      1.00000
    126      -3.2376      1.00000
    127      -3.2043      1.00000
    128      -3.1820      1.00000
    129      -3.1262      1.00000
    130      -3.0817      1.00000
    131      -3.0558      1.00000
    132      -2.9638      1.00000
    133      -2.9154      1.00000
    134      -2.8041      1.00000
    135      -2.7629      1.00000
    136      -2.4092      1.00000
    137      -2.3102      1.00000
    138      -2.2441      1.00000
    139      -2.2256      1.00000
    140      -2.1884      1.00000
    141      -2.1674      1.00000
    142       0.6214      0.00000
    143       0.6334      0.00000
    144       0.6786      0.00000
    145       0.6829      0.00000
    146       0.7278      0.00000
    147       0.7497      0.00000
    148       1.8943      0.00000
    149       2.2034      0.00000
    150       2.3037      0.00000
    151       2.3503      0.00000
    152       2.3546      0.00000
    153       2.6421      0.00000
    154       2.6778      0.00000
    155       2.8305      0.00000
    156       2.9629      0.00000
    157       3.5964      0.00000
    158       3.6407      0.00000
    159       3.7104      0.00000
    160       3.7787      0.00000
    161       3.8958      0.00000
    162       3.9677      0.00000
    163       4.0817      0.00000
    164       4.2644      0.00000
    165       4.3137      0.00000
    166       4.5823      0.00000
    167       4.7979      0.00000
    168       4.8330      0.00000
    169       5.1824      0.00000
    170       5.2761      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6883      1.00000
      2     -24.6845      1.00000
      3     -24.6194      1.00000
      4     -24.6169      1.00000
      5     -24.5310      1.00000
      6     -24.5255      1.00000
      7     -22.8888      1.00000
      8     -22.8845      1.00000
      9     -22.8451      1.00000
     10     -22.8137      1.00000
     11     -22.7884      1.00000
     12     -22.7433      1.00000
     13     -22.2556      1.00000
     14     -22.2532      1.00000
     15     -22.2408      1.00000
     16     -22.2347      1.00000
     17     -22.1949      1.00000
     18     -22.1868      1.00000
     19     -18.3989      1.00000
     20     -18.3875      1.00000
     21     -18.3835      1.00000
     22     -16.1003      1.00000
     23     -16.0641      1.00000
     24     -16.0433      1.00000
     25     -15.8819      1.00000
     26     -15.8765      1.00000
     27     -15.8560      1.00000
     28     -13.2733      1.00000
     29     -13.2000      1.00000
     30     -13.0346      1.00000
     31     -12.9283      1.00000
     32     -12.9025      1.00000
     33     -12.8694      1.00000
     34     -11.9702      1.00000
     35     -11.9675      1.00000
     36     -11.9404      1.00000
     37     -11.6230      1.00000
     38     -11.5086      1.00000
     39     -11.3021      1.00000
     40     -10.7329      1.00000
     41     -10.6190      1.00000
     42     -10.5400      1.00000
     43     -10.2352      1.00000
     44     -10.2101      1.00000
     45     -10.1361      1.00000
     46     -10.1234      1.00000
     47     -10.0572      1.00000
     48      -9.6943      1.00000
     49      -9.4907      1.00000
     50      -9.4833      1.00000
     51      -9.4462      1.00000
     52      -9.3270      1.00000
     53      -9.2214      1.00000
     54      -9.1760      1.00000
     55      -8.9140      1.00000
     56      -8.8734      1.00000
     57      -8.7558      1.00000
     58      -8.7320      1.00000
     59      -8.6567      1.00000
     60      -8.5142      1.00000
     61      -8.4824      1.00000
     62      -8.3199      1.00000
     63      -8.2649      1.00000
     64      -8.0806      1.00000
     65      -8.0280      1.00000
     66      -7.8382      1.00000
     67      -7.8311      1.00000
     68      -7.8235      1.00000
     69      -7.7361      1.00000
     70      -7.6455      1.00000
     71      -7.5451      1.00000
     72      -7.4787      1.00000
     73      -7.2622      1.00000
     74      -7.0948      1.00000
     75      -7.0503      1.00000
     76      -6.8084      1.00000
     77      -6.7852      1.00000
     78      -6.7721      1.00000
     79      -6.6623      1.00000
     80      -6.6388      1.00000
     81      -6.6048      1.00000
     82      -6.3015      1.00000
     83      -6.2631      1.00000
     84      -6.2576      1.00000
     85      -5.8581      1.00000
     86      -5.7388      1.00000
     87      -5.7110      1.00000
     88      -5.6876      1.00000
     89      -5.6511      1.00000
     90      -5.5940      1.00000
     91      -5.5820      1.00000
     92      -5.5297      1.00000
     93      -5.4046      1.00000
     94      -5.3415      1.00000
     95      -5.2467      1.00000
     96      -5.2255      1.00000
     97      -5.2113      1.00000
     98      -5.1886      1.00000
     99      -5.1868      1.00000
    100      -4.9152      1.00000
    101      -4.7120      1.00000
    102      -4.6046      1.00000
    103      -4.5755      1.00000
    104      -4.5160      1.00000
    105      -4.4806      1.00000
    106      -4.4636      1.00000
    107      -4.4554      1.00000
    108      -4.2175      1.00000
    109      -4.1824      1.00000
    110      -4.0548      1.00000
    111      -4.0213      1.00000
    112      -3.8537      1.00000
    113      -3.8264      1.00000
    114      -3.8121      1.00000
    115      -3.7833      1.00000
    116      -3.6844      1.00000
    117      -3.6606      1.00000
    118      -3.5353      1.00000
    119      -3.5310      1.00000
    120      -3.4685      1.00000
    121      -3.4671      1.00000
    122      -3.4319      1.00000
    123      -3.4066      1.00000
    124      -3.2879      1.00000
    125      -3.2750      1.00000
    126      -3.2242      1.00000
    127      -3.1957      1.00000
    128      -3.1427      1.00000
    129      -3.0352      1.00000
    130      -3.0117      1.00000
    131      -2.9480      1.00000
    132      -2.9136      1.00000
    133      -2.8860      1.00000
    134      -2.7978      1.00000
    135      -2.7636      1.00000
    136      -2.5261      1.00000
    137      -2.5055      1.00000
    138      -2.3974      1.00000
    139      -2.3420      1.00000
    140      -2.2751      1.00000
    141      -2.1367      1.00000
    142       0.5621      0.00000
    143       0.5814      0.00000
    144       0.5956      0.00000
    145       0.7924      0.00000
    146       0.8161      0.00000
    147       0.8881      0.00000
    148       2.1877      0.00000
    149       2.3536      0.00000
    150       2.4503      0.00000
    151       2.4671      0.00000
    152       2.4831      0.00000
    153       2.6535      0.00000
    154       2.7609      0.00000
    155       2.9689      0.00000
    156       3.1864      0.00000
    157       3.4452      0.00000
    158       3.5223      0.00000
    159       3.7184      0.00000
    160       3.7338      0.00000
    161       3.7958      0.00000
    162       3.8765      0.00000
    163       3.9294      0.00000
    164       4.1586      0.00000
    165       4.2543      0.00000
    166       4.3120      0.00000
    167       4.4733      0.00000
    168       4.5687      0.00000
    169       4.8602      0.00000
    170       4.9411      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6883      1.00000
      2     -24.6845      1.00000
      3     -24.6194      1.00000
      4     -24.6169      1.00000
      5     -24.5310      1.00000
      6     -24.5255      1.00000
      7     -22.8888      1.00000
      8     -22.8845      1.00000
      9     -22.8451      1.00000
     10     -22.8137      1.00000
     11     -22.7884      1.00000
     12     -22.7433      1.00000
     13     -22.2556      1.00000
     14     -22.2531      1.00000
     15     -22.2409      1.00000
     16     -22.2347      1.00000
     17     -22.1949      1.00000
     18     -22.1868      1.00000
     19     -18.3989      1.00000
     20     -18.3875      1.00000
     21     -18.3835      1.00000
     22     -16.1004      1.00000
     23     -16.0640      1.00000
     24     -16.0433      1.00000
     25     -15.8819      1.00000
     26     -15.8764      1.00000
     27     -15.8560      1.00000
     28     -13.2733      1.00000
     29     -13.2001      1.00000
     30     -13.0346      1.00000
     31     -12.9282      1.00000
     32     -12.9026      1.00000
     33     -12.8694      1.00000
     34     -11.9702      1.00000
     35     -11.9675      1.00000
     36     -11.9404      1.00000
     37     -11.6229      1.00000
     38     -11.5087      1.00000
     39     -11.3020      1.00000
     40     -10.7328      1.00000
     41     -10.6191      1.00000
     42     -10.5399      1.00000
     43     -10.2353      1.00000
     44     -10.2101      1.00000
     45     -10.1361      1.00000
     46     -10.1234      1.00000
     47     -10.0572      1.00000
     48      -9.6943      1.00000
     49      -9.4907      1.00000
     50      -9.4833      1.00000
     51      -9.4462      1.00000
     52      -9.3270      1.00000
     53      -9.2215      1.00000
     54      -9.1760      1.00000
     55      -8.9140      1.00000
     56      -8.8734      1.00000
     57      -8.7558      1.00000
     58      -8.7320      1.00000
     59      -8.6567      1.00000
     60      -8.5142      1.00000
     61      -8.4824      1.00000
     62      -8.3198      1.00000
     63      -8.2649      1.00000
     64      -8.0807      1.00000
     65      -8.0279      1.00000
     66      -7.8383      1.00000
     67      -7.8311      1.00000
     68      -7.8235      1.00000
     69      -7.7361      1.00000
     70      -7.6455      1.00000
     71      -7.5451      1.00000
     72      -7.4787      1.00000
     73      -7.2622      1.00000
     74      -7.0947      1.00000
     75      -7.0503      1.00000
     76      -6.8084      1.00000
     77      -6.7853      1.00000
     78      -6.7721      1.00000
     79      -6.6622      1.00000
     80      -6.6388      1.00000
     81      -6.6048      1.00000
     82      -6.3015      1.00000
     83      -6.2632      1.00000
     84      -6.2575      1.00000
     85      -5.8581      1.00000
     86      -5.7388      1.00000
     87      -5.7110      1.00000
     88      -5.6876      1.00000
     89      -5.6510      1.00000
     90      -5.5940      1.00000
     91      -5.5821      1.00000
     92      -5.5297      1.00000
     93      -5.4046      1.00000
     94      -5.3414      1.00000
     95      -5.2467      1.00000
     96      -5.2255      1.00000
     97      -5.2112      1.00000
     98      -5.1887      1.00000
     99      -5.1868      1.00000
    100      -4.9152      1.00000
    101      -4.7120      1.00000
    102      -4.6046      1.00000
    103      -4.5754      1.00000
    104      -4.5160      1.00000
    105      -4.4806      1.00000
    106      -4.4636      1.00000
    107      -4.4554      1.00000
    108      -4.2174      1.00000
    109      -4.1825      1.00000
    110      -4.0549      1.00000
    111      -4.0212      1.00000
    112      -3.8539      1.00000
    113      -3.8262      1.00000
    114      -3.8122      1.00000
    115      -3.7833      1.00000
    116      -3.6844      1.00000
    117      -3.6606      1.00000
    118      -3.5352      1.00000
    119      -3.5311      1.00000
    120      -3.4686      1.00000
    121      -3.4671      1.00000
    122      -3.4320      1.00000
    123      -3.4065      1.00000
    124      -3.2879      1.00000
    125      -3.2750      1.00000
    126      -3.2242      1.00000
    127      -3.1956      1.00000
    128      -3.1427      1.00000
    129      -3.0353      1.00000
    130      -3.0117      1.00000
    131      -2.9480      1.00000
    132      -2.9136      1.00000
    133      -2.8860      1.00000
    134      -2.7978      1.00000
    135      -2.7636      1.00000
    136      -2.5261      1.00000
    137      -2.5054      1.00000
    138      -2.3975      1.00000
    139      -2.3420      1.00000
    140      -2.2751      1.00000
    141      -2.1368      1.00000
    142       0.5621      0.00000
    143       0.5813      0.00000
    144       0.5956      0.00000
    145       0.7925      0.00000
    146       0.8160      0.00000
    147       0.8881      0.00000
    148       2.1877      0.00000
    149       2.3536      0.00000
    150       2.4504      0.00000
    151       2.4671      0.00000
    152       2.4830      0.00000
    153       2.6536      0.00000
    154       2.7610      0.00000
    155       2.9689      0.00000
    156       3.1866      0.00000
    157       3.4546      0.00000
    158       3.5364      0.00000
    159       3.7274      0.00000
    160       3.7408      0.00000
    161       3.8193      0.00000
    162       3.8814      0.00000
    163       3.9568      0.00000
    164       4.1960      0.00000
    165       4.2829      0.00000
    166       4.3457      0.00000
    167       4.5277      0.00000
    168       4.6769      0.00000
    169       5.0068      0.00000
    170       5.0606      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7386      1.00000
      2     -24.7335      1.00000
      3     -24.5679      1.00000
      4     -24.5653      1.00000
      5     -24.5411      1.00000
      6     -24.5368      1.00000
      7     -22.8577      1.00000
      8     -22.8499      1.00000
      9     -22.8319      1.00000
     10     -22.7810      1.00000
     11     -22.7648      1.00000
     12     -22.7445      1.00000
     13     -22.2626      1.00000
     14     -22.2591      1.00000
     15     -22.2514      1.00000
     16     -22.2414      1.00000
     17     -22.2358      1.00000
     18     -22.2304      1.00000
     19     -18.4248      1.00000
     20     -18.3897      1.00000
     21     -18.3865      1.00000
     22     -16.1570      1.00000
     23     -16.0523      1.00000
     24     -16.0370      1.00000
     25     -15.8563      1.00000
     26     -15.8497      1.00000
     27     -15.8414      1.00000
     28     -13.3473      1.00000
     29     -13.0975      1.00000
     30     -13.0270      1.00000
     31     -12.9279      1.00000
     32     -12.8959      1.00000
     33     -12.8668      1.00000
     34     -11.9833      1.00000
     35     -11.9564      1.00000
     36     -11.9206      1.00000
     37     -11.7157      1.00000
     38     -11.4124      1.00000
     39     -11.3343      1.00000
     40     -10.7686      1.00000
     41     -10.7221      1.00000
     42     -10.5457      1.00000
     43     -10.2607      1.00000
     44     -10.1857      1.00000
     45     -10.0485      1.00000
     46     -10.0350      1.00000
     47      -9.8886      1.00000
     48      -9.7693      1.00000
     49      -9.5374      1.00000
     50      -9.5198      1.00000
     51      -9.4486      1.00000
     52      -9.3090      1.00000
     53      -9.2027      1.00000
     54      -9.1293      1.00000
     55      -8.9471      1.00000
     56      -8.8987      1.00000
     57      -8.8375      1.00000
     58      -8.7773      1.00000
     59      -8.7453      1.00000
     60      -8.5910      1.00000
     61      -8.5461      1.00000
     62      -8.3287      1.00000
     63      -8.1695      1.00000
     64      -8.0062      1.00000
     65      -7.9074      1.00000
     66      -7.8236      1.00000
     67      -7.7813      1.00000
     68      -7.6873      1.00000
     69      -7.6266      1.00000
     70      -7.5681      1.00000
     71      -7.5630      1.00000
     72      -7.5513      1.00000
     73      -7.2770      1.00000
     74      -7.2178      1.00000
     75      -7.1105      1.00000
     76      -6.8518      1.00000
     77      -6.8160      1.00000
     78      -6.7681      1.00000
     79      -6.6801      1.00000
     80      -6.6650      1.00000
     81      -6.6481      1.00000
     82      -6.2243      1.00000
     83      -6.2215      1.00000
     84      -6.2099      1.00000
     85      -5.9881      1.00000
     86      -5.9343      1.00000
     87      -5.7709      1.00000
     88      -5.7581      1.00000
     89      -5.6753      1.00000
     90      -5.6282      1.00000
     91      -5.5789      1.00000
     92      -5.4838      1.00000
     93      -5.3896      1.00000
     94      -5.3702      1.00000
     95      -5.3188      1.00000
     96      -5.3117      1.00000
     97      -5.2247      1.00000
     98      -5.1477      1.00000
     99      -5.0421      1.00000
    100      -4.8828      1.00000
    101      -4.8536      1.00000
    102      -4.7061      1.00000
    103      -4.6609      1.00000
    104      -4.3919      1.00000
    105      -4.3826      1.00000
    106      -4.3068      1.00000
    107      -4.2970      1.00000
    108      -4.2191      1.00000
    109      -4.1890      1.00000
    110      -4.1254      1.00000
    111      -3.9973      1.00000
    112      -3.9297      1.00000
    113      -3.9045      1.00000
    114      -3.8052      1.00000
    115      -3.6880      1.00000
    116      -3.5908      1.00000
    117      -3.5850      1.00000
    118      -3.5697      1.00000
    119      -3.5609      1.00000
    120      -3.4418      1.00000
    121      -3.4350      1.00000
    122      -3.3915      1.00000
    123      -3.3791      1.00000
    124      -3.2737      1.00000
    125      -3.2596      1.00000
    126      -3.2376      1.00000
    127      -3.2043      1.00000
    128      -3.1820      1.00000
    129      -3.1262      1.00000
    130      -3.0817      1.00000
    131      -3.0557      1.00000
    132      -2.9637      1.00000
    133      -2.9154      1.00000
    134      -2.8041      1.00000
    135      -2.7630      1.00000
    136      -2.4092      1.00000
    137      -2.3101      1.00000
    138      -2.2441      1.00000
    139      -2.2257      1.00000
    140      -2.1883      1.00000
    141      -2.1674      1.00000
    142       0.6215      0.00000
    143       0.6333      0.00000
    144       0.6786      0.00000
    145       0.6829      0.00000
    146       0.7278      0.00000
    147       0.7497      0.00000
    148       1.8943      0.00000
    149       2.2034      0.00000
    150       2.3037      0.00000
    151       2.3502      0.00000
    152       2.3546      0.00000
    153       2.6421      0.00000
    154       2.6778      0.00000
    155       2.8306      0.00000
    156       2.9628      0.00000
    157       3.5980      0.00000
    158       3.6424      0.00000
    159       3.7110      0.00000
    160       3.7791      0.00000
    161       3.9034      0.00000
    162       3.9808      0.00000
    163       4.0935      0.00000
    164       4.2649      0.00000
    165       4.3343      0.00000
    166       4.6754      0.00000
    167       4.8297      0.00000
    168       4.8864      0.00000
    169       5.2250      0.00000
    170       5.3608      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5953      1.00000
      2     -24.5940      1.00000
      3     -24.4330      1.00000
      4     -24.4254      1.00000
      5     -24.4024      1.00000
      6     -24.4012      1.00000
      7     -22.6706      1.00000
      8     -22.6612      1.00000
      9     -22.6575      1.00000
     10     -22.5848      1.00000
     11     -22.5685      1.00000
     12     -22.5636      1.00000
     13     -22.1004      1.00000
     14     -22.0908      1.00000
     15     -22.0890      1.00000
     16     -22.0850      1.00000
     17     -22.0684      1.00000
     18     -22.0672      1.00000
     19     -18.3650      1.00000
     20     -18.3597      1.00000
     21     -18.3354      1.00000
     22     -16.0552      1.00000
     23     -16.0355      1.00000
     24     -15.9669      1.00000
     25     -15.8032      1.00000
     26     -15.7818      1.00000
     27     -15.7789      1.00000
     28     -13.1585      1.00000
     29     -13.1039      1.00000
     30     -12.9471      1.00000
     31     -12.8661      1.00000
     32     -12.7567      1.00000
     33     -12.7476      1.00000
     34     -11.9142      1.00000
     35     -11.9080      1.00000
     36     -11.8627      1.00000
     37     -11.3728      1.00000
     38     -11.2858      1.00000
     39     -11.1488      1.00000
     40     -10.5899      1.00000
     41     -10.5163      1.00000
     42     -10.4794      1.00000
     43      -9.9651      1.00000
     44      -9.9407      1.00000
     45      -9.9098      1.00000
     46      -9.7535      1.00000
     47      -9.7126      1.00000
     48      -9.6854      1.00000
     49      -9.3364      1.00000
     50      -9.3272      1.00000
     51      -9.2530      1.00000
     52      -9.0271      1.00000
     53      -9.0237      1.00000
     54      -8.9673      1.00000
     55      -8.8120      1.00000
     56      -8.7530      1.00000
     57      -8.7490      1.00000
     58      -8.6110      1.00000
     59      -8.6076      1.00000
     60      -8.5775      1.00000
     61      -8.3952      1.00000
     62      -8.1777      1.00000
     63      -8.1374      1.00000
     64      -7.7987      1.00000
     65      -7.6585      1.00000
     66      -7.6508      1.00000
     67      -7.5537      1.00000
     68      -7.5391      1.00000
     69      -7.5380      1.00000
     70      -7.4661      1.00000
     71      -7.4398      1.00000
     72      -7.4207      1.00000
     73      -6.9107      1.00000
     74      -6.8954      1.00000
     75      -6.8815      1.00000
     76      -6.6637      1.00000
     77      -6.6420      1.00000
     78      -6.6400      1.00000
     79      -6.1371      1.00000
     80      -6.1292      1.00000
     81      -6.0594      1.00000
     82      -5.7345      1.00000
     83      -5.7302      1.00000
     84      -5.5851      1.00000
     85      -5.5597      1.00000
     86      -5.5327      1.00000
     87      -5.5031      1.00000
     88      -5.2833      1.00000
     89      -5.1132      1.00000
     90      -5.0861      1.00000
     91      -5.0199      1.00000
     92      -4.8788      1.00000
     93      -4.8680      1.00000
     94      -4.7545      1.00000
     95      -4.7405      1.00000
     96      -4.6601      1.00000
     97      -4.5939      1.00000
     98      -4.5932      1.00000
     99      -4.4728      1.00000
    100      -4.2390      1.00000
    101      -4.2250      1.00000
    102      -4.2208      1.00000
    103      -4.1646      1.00000
    104      -3.8001      1.00000
    105      -3.7814      1.00000
    106      -3.2734      1.00000
    107      -3.2674      1.00000
    108      -3.2503      1.00000
    109      -3.1934      1.00000
    110      -3.0881      1.00000
    111      -3.0463      1.00000
    112      -2.2571      1.00000
    113      -2.2475      1.00000
    114      -2.1116      1.00000
    115      -2.0797      1.00000
    116      -1.9184      1.00000
    117      -1.9130      1.00000
    118      -1.8922      1.00000
    119      -1.8599      1.00000
    120      -1.8508      1.00000
    121      -1.8452      1.00000
    122      -1.8329      1.00000
    123      -1.7864      1.00000
    124      -1.4446      0.00000
    125      -1.4176      0.00000
    126      -1.2606      0.00000
    127      -1.2335      0.00000
    128      -1.1915      0.00000
    129      -1.1819      0.00000
    130      -0.5757      0.00000
    131      -0.5729      0.00000
    132      -0.5597      0.00000
    133      -0.5416      0.00000
    134      -0.4477      0.00000
    135      -0.4426      0.00000
    136      -0.0735      0.00000
    137      -0.0595      0.00000
    138      -0.0233      0.00000
    139       0.0040      0.00000
    140       0.0169      0.00000
    141       0.0258      0.00000
    142       0.7775      0.00000
    143       0.8254      0.00000
    144       0.8373      0.00000
    145       0.9308      0.00000
    146       0.9913      0.00000
    147       1.0143      0.00000
    148       2.2639      0.00000
    149       2.3421      0.00000
    150       2.4108      0.00000
    151       2.4262      0.00000
    152       2.4388      0.00000
    153       2.6714      0.00000
    154       3.0984      0.00000
    155       3.1706      0.00000
    156       3.3229      0.00000
    157       3.7465      0.00000
    158       3.7898      0.00000
    159       3.8257      0.00000
    160       3.9722      0.00000
    161       4.0052      0.00000
    162       4.1673      0.00000
    163       4.1725      0.00000
    164       4.4135      0.00000
    165       4.4547      0.00000
    166       4.7065      0.00000
    167       4.7500      0.00000
    168       4.9037      0.00000
    169       5.0249      0.00000
    170       5.3664      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5468      1.00000
      2     -24.5458      1.00000
      3     -24.4835      1.00000
      4     -24.4765      1.00000
      5     -24.3910      1.00000
      6     -24.3896      1.00000
      7     -22.7086      1.00000
      8     -22.6869      1.00000
      9     -22.6786      1.00000
     10     -22.6277      1.00000
     11     -22.5791      1.00000
     12     -22.5694      1.00000
     13     -22.0932      1.00000
     14     -22.0813      1.00000
     15     -22.0780      1.00000
     16     -22.0726      1.00000
     17     -22.0270      1.00000
     18     -22.0251      1.00000
     19     -18.3489      1.00000
     20     -18.3446      1.00000
     21     -18.3346      1.00000
     22     -16.0211      1.00000
     23     -16.0091      1.00000
     24     -15.9833      1.00000
     25     -15.8322      1.00000
     26     -15.8052      1.00000
     27     -15.7996      1.00000
     28     -13.0994      1.00000
     29     -13.0697      1.00000
     30     -13.0108      1.00000
     31     -12.9246      1.00000
     32     -12.7699      1.00000
     33     -12.7591      1.00000
     34     -11.8926      1.00000
     35     -11.8909      1.00000
     36     -11.8827      1.00000
     37     -11.3005      1.00000
     38     -11.2959      1.00000
     39     -11.2214      1.00000
     40     -10.5082      1.00000
     41     -10.4742      1.00000
     42     -10.4520      1.00000
     43     -10.0153      1.00000
     44      -9.9962      1.00000
     45      -9.9764      1.00000
     46      -9.8582      1.00000
     47      -9.7339      1.00000
     48      -9.6538      1.00000
     49      -9.2977      1.00000
     50      -9.2904      1.00000
     51      -9.2259      1.00000
     52      -9.0913      1.00000
     53      -9.0639      1.00000
     54      -8.9554      1.00000
     55      -8.7905      1.00000
     56      -8.7799      1.00000
     57      -8.6373      1.00000
     58      -8.5330      1.00000
     59      -8.5186      1.00000
     60      -8.4720      1.00000
     61      -8.2669      1.00000
     62      -8.2389      1.00000
     63      -8.2169      1.00000
     64      -7.9237      1.00000
     65      -7.7948      1.00000
     66      -7.7883      1.00000
     67      -7.7844      1.00000
     68      -7.6342      1.00000
     69      -7.5716      1.00000
     70      -7.4191      1.00000
     71      -7.3876      1.00000
     72      -7.3357      1.00000
     73      -6.8624      1.00000
     74      -6.8397      1.00000
     75      -6.7758      1.00000
     76      -6.5032      1.00000
     77      -6.4936      1.00000
     78      -6.4905      1.00000
     79      -6.2092      1.00000
     80      -6.1843      1.00000
     81      -6.0796      1.00000
     82      -5.8041      1.00000
     83      -5.7754      1.00000
     84      -5.5970      1.00000
     85      -5.4697      1.00000
     86      -5.4166      1.00000
     87      -5.2890      1.00000
     88      -5.1680      1.00000
     89      -5.1584      1.00000
     90      -5.1247      1.00000
     91      -5.1136      1.00000
     92      -5.0144      1.00000
     93      -5.0117      1.00000
     94      -4.8156      1.00000
     95      -4.7969      1.00000
     96      -4.6110      1.00000
     97      -4.6081      1.00000
     98      -4.5553      1.00000
     99      -4.5520      1.00000
    100      -4.1585      1.00000
    101      -4.1580      1.00000
    102      -4.1242      1.00000
    103      -4.0745      1.00000
    104      -3.9274      1.00000
    105      -3.9099      1.00000
    106      -3.2827      1.00000
    107      -3.2740      1.00000
    108      -3.2327      1.00000
    109      -3.1922      1.00000
    110      -3.0537      1.00000
    111      -3.0493      1.00000
    112      -2.3440      1.00000
    113      -2.3414      1.00000
    114      -2.0341      1.00000
    115      -2.0060      1.00000
    116      -2.0050      1.00000
    117      -1.9865      1.00000
    118      -1.8985      1.00000
    119      -1.8942      1.00000
    120      -1.8717      1.00000
    121      -1.8261      1.00000
    122      -1.8200      1.00000
    123      -1.8041      1.00000
    124      -1.3340      0.00000
    125      -1.3315      0.00000
    126      -1.3071      0.00000
    127      -1.2842      0.00000
    128      -1.1827      0.00000
    129      -1.1784      0.00000
    130      -0.5513      0.00000
    131      -0.5419      0.00000
    132      -0.5116      0.00000
    133      -0.4994      0.00000
    134      -0.4554      0.00000
    135      -0.4459      0.00000
    136      -0.2640      0.00000
    137      -0.2367      0.00000
    138      -0.1066      0.00000
    139      -0.0131      0.00000
    140      -0.0114      0.00000
    141       0.0037      0.00000
    142       0.6719      0.00000
    143       0.7335      0.00000
    144       0.7420      0.00000
    145       1.0471      0.00000
    146       1.1921      0.00000
    147       1.2428      0.00000
    148       2.5286      0.00000
    149       2.5375      0.00000
    150       2.5687      0.00000
    151       2.6186      0.00000
    152       2.6610      0.00000
    153       2.7277      0.00000
    154       3.3177      0.00000
    155       3.3456      0.00000
    156       3.3859      0.00000
    157       3.3980      0.00000
    158       3.8158      0.00000
    159       3.8210      0.00000
    160       3.8951      0.00000
    161       3.9157      0.00000
    162       3.9216      0.00000
    163       4.2183      0.00000
    164       4.2970      0.00000
    165       4.3469      0.00000
    166       4.3715      0.00000
    167       4.4768      0.00000
    168       4.5719      0.00000
    169       4.7281      0.00000
    170       5.1417      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5492      1.00000
      2     -24.5434      1.00000
      3     -24.4812      1.00000
      4     -24.4789      1.00000
      5     -24.3923      1.00000
      6     -24.3882      1.00000
      7     -22.7035      1.00000
      8     -22.6987      1.00000
      9     -22.6711      1.00000
     10     -22.6239      1.00000
     11     -22.5923      1.00000
     12     -22.5607      1.00000
     13     -22.0897      1.00000
     14     -22.0882      1.00000
     15     -22.0779      1.00000
     16     -22.0686      1.00000
     17     -22.0294      1.00000
     18     -22.0234      1.00000
     19     -18.3536      1.00000
     20     -18.3383      1.00000
     21     -18.3361      1.00000
     22     -16.0413      1.00000
     23     -15.9920      1.00000
     24     -15.9789      1.00000
     25     -15.8195      1.00000
     26     -15.8171      1.00000
     27     -15.8013      1.00000
     28     -13.1757      1.00000
     29     -13.0629      1.00000
     30     -12.9628      1.00000
     31     -12.8213      1.00000
     32     -12.8200      1.00000
     33     -12.7766      1.00000
     34     -11.9026      1.00000
     35     -11.8896      1.00000
     36     -11.8637      1.00000
     37     -11.4693      1.00000
     38     -11.2750      1.00000
     39     -11.1154      1.00000
     40     -10.5235      1.00000
     41     -10.4390      1.00000
     42     -10.3619      1.00000
     43     -10.0681      1.00000
     44     -10.0250      1.00000
     45      -9.9490      1.00000
     46      -9.9237      1.00000
     47      -9.7867      1.00000
     48      -9.5689      1.00000
     49      -9.2944      1.00000
     50      -9.2672      1.00000
     51      -9.2238      1.00000
     52      -9.1457      1.00000
     53      -9.0119      1.00000
     54      -9.0060      1.00000
     55      -8.8015      1.00000
     56      -8.7642      1.00000
     57      -8.6084      1.00000
     58      -8.5936      1.00000
     59      -8.5256      1.00000
     60      -8.3892      1.00000
     61      -8.3597      1.00000
     62      -8.2483      1.00000
     63      -8.1446      1.00000
     64      -7.8505      1.00000
     65      -7.8486      1.00000
     66      -7.7786      1.00000
     67      -7.7690      1.00000
     68      -7.7175      1.00000
     69      -7.5081      1.00000
     70      -7.4652      1.00000
     71      -7.3766      1.00000
     72      -7.3124      1.00000
     73      -6.8884      1.00000
     74      -6.8211      1.00000
     75      -6.7764      1.00000
     76      -6.5053      1.00000
     77      -6.4962      1.00000
     78      -6.4868      1.00000
     79      -6.2342      1.00000
     80      -6.1328      1.00000
     81      -6.1177      1.00000
     82      -5.8183      1.00000
     83      -5.7078      1.00000
     84      -5.6558      1.00000
     85      -5.5216      1.00000
     86      -5.3778      1.00000
     87      -5.2378      1.00000
     88      -5.2023      1.00000
     89      -5.1769      1.00000
     90      -5.0984      1.00000
     91      -5.0573      1.00000
     92      -5.0523      1.00000
     93      -5.0229      1.00000
     94      -4.8317      1.00000
     95      -4.7695      1.00000
     96      -4.6460      1.00000
     97      -4.6121      1.00000
     98      -4.5416      1.00000
     99      -4.5373      1.00000
    100      -4.1688      1.00000
    101      -4.1676      1.00000
    102      -4.0891      1.00000
    103      -4.0864      1.00000
    104      -3.9687      1.00000
    105      -3.8750      1.00000
    106      -3.3030      1.00000
    107      -3.2711      1.00000
    108      -3.2115      1.00000
    109      -3.1327      1.00000
    110      -3.1087      1.00000
    111      -3.0625      1.00000
    112      -2.3513      1.00000
    113      -2.3443      1.00000
    114      -2.0544      1.00000
    115      -2.0283      1.00000
    116      -1.9917      1.00000
    117      -1.9515      1.00000
    118      -1.8944      1.00000
    119      -1.8869      1.00000
    120      -1.8643      1.00000
    121      -1.8568      1.00000
    122      -1.8003      1.00000
    123      -1.7953      1.00000
    124      -1.3363      0.00000
    125      -1.3248      0.00000
    126      -1.2966      0.00000
    127      -1.2902      0.00000
    128      -1.2000      0.00000
    129      -1.1807      0.00000
    130      -0.5699      0.00000
    131      -0.5509      0.00000
    132      -0.5038      0.00000
    133      -0.4962      0.00000
    134      -0.4762      0.00000
    135      -0.4202      0.00000
    136      -0.2855      0.00000
    137      -0.2027      0.00000
    138      -0.1254      0.00000
    139      -0.0419      0.00000
    140       0.0265      0.00000
    141       0.0341      0.00000
    142       0.6840      0.00000
    143       0.7101      0.00000
    144       0.7361      0.00000
    145       1.0356      0.00000
    146       1.1457      0.00000
    147       1.3004      0.00000
    148       2.4166      0.00000
    149       2.5393      0.00000
    150       2.5566      0.00000
    151       2.6018      0.00000
    152       2.7676      0.00000
    153       3.0176      0.00000
    154       3.0557      0.00000
    155       3.2479      0.00000
    156       3.4454      0.00000
    157       3.5955      0.00000
    158       3.6169      0.00000
    159       3.7954      0.00000
    160       3.7999      0.00000
    161       3.8718      0.00000
    162       3.9386      0.00000
    163       4.1683      0.00000
    164       4.3306      0.00000
    165       4.4706      0.00000
    166       4.5067      0.00000
    167       4.6710      0.00000
    168       4.8434      0.00000
    169       5.0459      0.00000
    170       5.1736      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5966      1.00000
      2     -24.5928      1.00000
      3     -24.4305      1.00000
      4     -24.4280      1.00000
      5     -24.4050      1.00000
      6     -24.3984      1.00000
      7     -22.6719      1.00000
      8     -22.6691      1.00000
      9     -22.6431      1.00000
     10     -22.5896      1.00000
     11     -22.5812      1.00000
     12     -22.5513      1.00000
     13     -22.0983      1.00000
     14     -22.0977      1.00000
     15     -22.0861      1.00000
     16     -22.0803      1.00000
     17     -22.0733      1.00000
     18     -22.0652      1.00000
     19     -18.3719      1.00000
     20     -18.3491      1.00000
     21     -18.3391      1.00000
     22     -16.0769      1.00000
     23     -16.0062      1.00000
     24     -15.9729      1.00000
     25     -15.7958      1.00000
     26     -15.7871      1.00000
     27     -15.7821      1.00000
     28     -13.2232      1.00000
     29     -13.0566      1.00000
     30     -12.9300      1.00000
     31     -12.8159      1.00000
     32     -12.7905      1.00000
     33     -12.7493      1.00000
     34     -11.9206      1.00000
     35     -11.9021      1.00000
     36     -11.8511      1.00000
     37     -11.5014      1.00000
     38     -11.2628      1.00000
     39     -11.0858      1.00000
     40     -10.5842      1.00000
     41     -10.5043      1.00000
     42     -10.3944      1.00000
     43     -10.0374      1.00000
     44      -9.9964      1.00000
     45      -9.8905      1.00000
     46      -9.8210      1.00000
     47      -9.7270      1.00000
     48      -9.5541      1.00000
     49      -9.3380      1.00000
     50      -9.3206      1.00000
     51      -9.2629      1.00000
     52      -9.0902      1.00000
     53      -9.0211      1.00000
     54      -8.9479      1.00000
     55      -8.8079      1.00000
     56      -8.7564      1.00000
     57      -8.7167      1.00000
     58      -8.6662      1.00000
     59      -8.6083      1.00000
     60      -8.4820      1.00000
     61      -8.4716      1.00000
     62      -8.2050      1.00000
     63      -8.0926      1.00000
     64      -7.7739      1.00000
     65      -7.7109      1.00000
     66      -7.5949      1.00000
     67      -7.5499      1.00000
     68      -7.5364      1.00000
     69      -7.5320      1.00000
     70      -7.5070      1.00000
     71      -7.4402      1.00000
     72      -7.4033      1.00000
     73      -6.9287      1.00000
     74      -6.8982      1.00000
     75      -6.8688      1.00000
     76      -6.6558      1.00000
     77      -6.6471      1.00000
     78      -6.6403      1.00000
     79      -6.1480      1.00000
     80      -6.1125      1.00000
     81      -6.0795      1.00000
     82      -5.7206      1.00000
     83      -5.7061      1.00000
     84      -5.6797      1.00000
     85      -5.6043      1.00000
     86      -5.4857      1.00000
     87      -5.3858      1.00000
     88      -5.3211      1.00000
     89      -5.1621      1.00000
     90      -5.0726      1.00000
     91      -4.9801      1.00000
     92      -4.9097      1.00000
     93      -4.8673      1.00000
     94      -4.7684      1.00000
     95      -4.7243      1.00000
     96      -4.6318      1.00000
     97      -4.6108      1.00000
     98      -4.5755      1.00000
     99      -4.5179      1.00000
    100      -4.2481      1.00000
    101      -4.2059      1.00000
    102      -4.1962      1.00000
    103      -4.1508      1.00000
    104      -3.8372      1.00000
    105      -3.7702      1.00000
    106      -3.2766      1.00000
    107      -3.2555      1.00000
    108      -3.2132      1.00000
    109      -3.1945      1.00000
    110      -3.1652      1.00000
    111      -3.0214      1.00000
    112      -2.2763      1.00000
    113      -2.2190      1.00000
    114      -2.0929      1.00000
    115      -2.0854      1.00000
    116      -1.9225      1.00000
    117      -1.9086      1.00000
    118      -1.9048      1.00000
    119      -1.8711      1.00000
    120      -1.8542      1.00000
    121      -1.8419      1.00000
    122      -1.8142      1.00000
    123      -1.7972      1.00000
    124      -1.4739      0.00000
    125      -1.3929      0.00000
    126      -1.2485      0.00000
    127      -1.2407      0.00000
    128      -1.2098      0.00000
    129      -1.1583      0.00000
    130      -0.5940      0.00000
    131      -0.5918      0.00000
    132      -0.5402      0.00000
    133      -0.5373      0.00000
    134      -0.4512      0.00000
    135      -0.4308      0.00000
    136      -0.1049      0.00000
    137      -0.0930      0.00000
    138      -0.0307      0.00000
    139      -0.0292      0.00000
    140       0.0771      0.00000
    141       0.0992      0.00000
    142       0.7717      0.00000
    143       0.7792      0.00000
    144       0.8431      0.00000
    145       0.9153      0.00000
    146       0.9611      0.00000
    147       1.0793      0.00000
    148       2.1789      0.00000
    149       2.3916      0.00000
    150       2.4017      0.00000
    151       2.4625      0.00000
    152       2.4692      0.00000
    153       2.7759      0.00000
    154       2.9692      0.00000
    155       3.1139      0.00000
    156       3.3225      0.00000
    157       3.7480      0.00000
    158       3.7618      0.00000
    159       3.8844      0.00000
    160       3.9237      0.00000
    161       4.0763      0.00000
    162       4.0914      0.00000
    163       4.2700      0.00000
    164       4.4137      0.00000
    165       4.5196      0.00000
    166       4.6556      0.00000
    167       4.9027      0.00000
    168       4.9570      0.00000
    169       5.3130      0.00000
    170       5.5821      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5974      1.00000
      2     -24.5919      1.00000
      3     -24.4309      1.00000
      4     -24.4280      1.00000
      5     -24.4039      1.00000
      6     -24.3992      1.00000
      7     -22.6724      1.00000
      8     -22.6657      1.00000
      9     -22.6479      1.00000
     10     -22.5903      1.00000
     11     -22.5751      1.00000
     12     -22.5546      1.00000
     13     -22.0981      1.00000
     14     -22.0966      1.00000
     15     -22.0887      1.00000
     16     -22.0798      1.00000
     17     -22.0717      1.00000
     18     -22.0660      1.00000
     19     -18.3774      1.00000
     20     -18.3427      1.00000
     21     -18.3397      1.00000
     22     -16.0927      1.00000
     23     -15.9888      1.00000
     24     -15.9736      1.00000
     25     -15.7964      1.00000
     26     -15.7895      1.00000
     27     -15.7794      1.00000
     28     -13.2549      1.00000
     29     -13.0073      1.00000
     30     -12.9374      1.00000
     31     -12.8264      1.00000
     32     -12.7944      1.00000
     33     -12.7412      1.00000
     34     -11.9215      1.00000
     35     -11.8876      1.00000
     36     -11.8536      1.00000
     37     -11.5581      1.00000
     38     -11.2073      1.00000
     39     -11.1093      1.00000
     40     -10.5629      1.00000
     41     -10.5146      1.00000
     42     -10.3694      1.00000
     43     -10.0447      1.00000
     44     -10.0066      1.00000
     45      -9.8710      1.00000
     46      -9.8649      1.00000
     47      -9.6948      1.00000
     48      -9.5713      1.00000
     49      -9.3553      1.00000
     50      -9.3327      1.00000
     51      -9.2473      1.00000
     52      -9.0698      1.00000
     53      -9.0373      1.00000
     54      -8.9572      1.00000
     55      -8.8064      1.00000
     56      -8.7621      1.00000
     57      -8.7034      1.00000
     58      -8.6613      1.00000
     59      -8.6323      1.00000
     60      -8.4673      1.00000
     61      -8.4320      1.00000
     62      -8.2436      1.00000
     63      -8.0740      1.00000
     64      -7.7707      1.00000
     65      -7.6922      1.00000
     66      -7.6182      1.00000
     67      -7.5469      1.00000
     68      -7.5389      1.00000
     69      -7.5318      1.00000
     70      -7.5035      1.00000
     71      -7.4586      1.00000
     72      -7.4007      1.00000
     73      -6.9260      1.00000
     74      -6.9020      1.00000
     75      -6.8563      1.00000
     76      -6.6540      1.00000
     77      -6.6486      1.00000
     78      -6.6408      1.00000
     79      -6.1588      1.00000
     80      -6.1060      1.00000
     81      -6.0723      1.00000
     82      -5.7291      1.00000
     83      -5.7085      1.00000
     84      -5.6869      1.00000
     85      -5.5805      1.00000
     86      -5.5130      1.00000
     87      -5.3693      1.00000
     88      -5.3232      1.00000
     89      -5.1855      1.00000
     90      -5.0444      1.00000
     91      -4.9836      1.00000
     92      -4.9236      1.00000
     93      -4.8618      1.00000
     94      -4.7731      1.00000
     95      -4.7101      1.00000
     96      -4.6423      1.00000
     97      -4.6183      1.00000
     98      -4.5674      1.00000
     99      -4.5066      1.00000
    100      -4.2443      1.00000
    101      -4.2023      1.00000
    102      -4.1911      1.00000
    103      -4.1561      1.00000
    104      -3.8545      1.00000
    105      -3.7582      1.00000
    106      -3.2888      1.00000
    107      -3.2695      1.00000
    108      -3.2304      1.00000
    109      -3.1848      1.00000
    110      -3.1667      1.00000
    111      -2.9849      1.00000
    112      -2.2715      1.00000
    113      -2.2305      1.00000
    114      -2.0955      1.00000
    115      -2.0847      1.00000
    116      -1.9287      1.00000
    117      -1.9056      1.00000
    118      -1.9020      1.00000
    119      -1.8806      1.00000
    120      -1.8602      1.00000
    121      -1.8388      1.00000
    122      -1.8045      1.00000
    123      -1.7940      1.00000
    124      -1.4887      0.00000
    125      -1.3698      0.00000
    126      -1.2529      0.00000
    127      -1.2446      0.00000
    128      -1.2003      0.00000
    129      -1.1646      0.00000
    130      -0.6031      0.00000
    131      -0.6022      0.00000
    132      -0.5282      0.00000
    133      -0.5228      0.00000
    134      -0.4582      0.00000
    135      -0.4287      0.00000
    136      -0.1087      0.00000
    137      -0.0970      0.00000
    138      -0.0513      0.00000
    139       0.0056      0.00000
    140       0.0747      0.00000
    141       0.0941      0.00000
    142       0.7614      0.00000
    143       0.7721      0.00000
    144       0.8520      0.00000
    145       0.9047      0.00000
    146       0.9889      0.00000
    147       1.0694      0.00000
    148       2.1353      0.00000
    149       2.3930      0.00000
    150       2.4263      0.00000
    151       2.4616      0.00000
    152       2.5259      0.00000
    153       2.8340      0.00000
    154       2.9161      0.00000
    155       3.1074      0.00000
    156       3.2461      0.00000
    157       3.7454      0.00000
    158       3.7673      0.00000
    159       3.8457      0.00000
    160       3.8723      0.00000
    161       4.0791      0.00000
    162       4.1224      0.00000
    163       4.2338      0.00000
    164       4.4431      0.00000
    165       4.5173      0.00000
    166       4.6701      0.00000
    167       4.9484      0.00000
    168       5.0196      0.00000
    169       5.2688      0.00000
    170       5.4046      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5484      1.00000
      2     -24.5442      1.00000
      3     -24.4813      1.00000
      4     -24.4786      1.00000
      5     -24.3933      1.00000
      6     -24.3873      1.00000
      7     -22.7054      1.00000
      8     -22.7012      1.00000
      9     -22.6611      1.00000
     10     -22.6250      1.00000
     11     -22.6019      1.00000
     12     -22.5554      1.00000
     13     -22.0908      1.00000
     14     -22.0892      1.00000
     15     -22.0748      1.00000
     16     -22.0691      1.00000
     17     -22.0311      1.00000
     18     -22.0222      1.00000
     19     -18.3513      1.00000
     20     -18.3403      1.00000
     21     -18.3365      1.00000
     22     -16.0360      1.00000
     23     -16.0002      1.00000
     24     -15.9792      1.00000
     25     -15.8214      1.00000
     26     -15.8156      1.00000
     27     -15.7968      1.00000
     28     -13.1804      1.00000
     29     -13.1051      1.00000
     30     -12.9380      1.00000
     31     -12.8249      1.00000
     32     -12.7935      1.00000
     33     -12.7641      1.00000
     34     -11.9070      1.00000
     35     -11.8992      1.00000
     36     -11.8607      1.00000
     37     -11.4580      1.00000
     38     -11.3275      1.00000
     39     -11.0757      1.00000
     40     -10.5450      1.00000
     41     -10.4223      1.00000
     42     -10.3570      1.00000
     43     -10.0698      1.00000
     44     -10.0167      1.00000
     45      -9.9602      1.00000
     46      -9.9091      1.00000
     47      -9.8303      1.00000
     48      -9.5187      1.00000
     49      -9.3052      1.00000
     50      -9.2667      1.00000
     51      -9.2328      1.00000
     52      -9.1773      1.00000
     53      -8.9957      1.00000
     54      -8.9734      1.00000
     55      -8.7973      1.00000
     56      -8.7406      1.00000
     57      -8.6310      1.00000
     58      -8.6046      1.00000
     59      -8.5060      1.00000
     60      -8.4034      1.00000
     61      -8.3748      1.00000
     62      -8.2244      1.00000
     63      -8.1565      1.00000
     64      -7.8915      1.00000
     65      -7.8610      1.00000
     66      -7.7745      1.00000
     67      -7.7612      1.00000
     68      -7.7376      1.00000
     69      -7.4833      1.00000
     70      -7.4556      1.00000
     71      -7.3507      1.00000
     72      -7.3121      1.00000
     73      -6.9050      1.00000
     74      -6.8077      1.00000
     75      -6.7832      1.00000
     76      -6.5093      1.00000
     77      -6.4933      1.00000
     78      -6.4864      1.00000
     79      -6.2549      1.00000
     80      -6.1185      1.00000
     81      -6.1002      1.00000
     82      -5.8464      1.00000
     83      -5.6901      1.00000
     84      -5.6462      1.00000
     85      -5.5550      1.00000
     86      -5.3345      1.00000
     87      -5.2517      1.00000
     88      -5.1998      1.00000
     89      -5.1695      1.00000
     90      -5.1175      1.00000
     91      -5.0632      1.00000
     92      -5.0454      1.00000
     93      -5.0246      1.00000
     94      -4.8435      1.00000
     95      -4.7539      1.00000
     96      -4.6453      1.00000
     97      -4.6212      1.00000
     98      -4.5351      1.00000
     99      -4.5312      1.00000
    100      -4.1635      1.00000
    101      -4.1614      1.00000
    102      -4.1120      1.00000
    103      -4.0965      1.00000
    104      -3.9448      1.00000
    105      -3.8813      1.00000
    106      -3.3118      1.00000
    107      -3.2793      1.00000
    108      -3.1960      1.00000
    109      -3.1442      1.00000
    110      -3.1015      1.00000
    111      -3.0588      1.00000
    112      -2.3503      1.00000
    113      -2.3407      1.00000
    114      -2.0625      1.00000
    115      -2.0349      1.00000
    116      -1.9762      1.00000
    117      -1.9511      1.00000
    118      -1.8985      1.00000
    119      -1.8849      1.00000
    120      -1.8728      1.00000
    121      -1.8461      1.00000
    122      -1.8055      1.00000
    123      -1.7960      1.00000
    124      -1.3383      0.00000
    125      -1.3303      0.00000
    126      -1.2904      0.00000
    127      -1.2840      0.00000
    128      -1.2058      0.00000
    129      -1.1786      0.00000
    130      -0.5748      0.00000
    131      -0.5433      0.00000
    132      -0.5086      0.00000
    133      -0.5019      0.00000
    134      -0.4681      0.00000
    135      -0.4286      0.00000
    136      -0.2983      0.00000
    137      -0.1819      0.00000
    138      -0.1382      0.00000
    139      -0.0328      0.00000
    140       0.0257      0.00000
    141       0.0389      0.00000
    142       0.6851      0.00000
    143       0.7092      0.00000
    144       0.7523      0.00000
    145       1.0343      0.00000
    146       1.1014      0.00000
    147       1.3286      0.00000
    148       2.4458      0.00000
    149       2.5396      0.00000
    150       2.5512      0.00000
    151       2.6080      0.00000
    152       2.6954      0.00000
    153       3.0085      0.00000
    154       3.1195      0.00000
    155       3.1948      0.00000
    156       3.4673      0.00000
    157       3.5510      0.00000
    158       3.6412      0.00000
    159       3.7894      0.00000
    160       3.8081      0.00000
    161       3.8940      0.00000
    162       4.0347      0.00000
    163       4.0622      0.00000
    164       4.2279      0.00000
    165       4.3911      0.00000
    166       4.4230      0.00000
    167       4.6203      0.00000
    168       4.7064      0.00000
    169       4.9906      0.00000
    170       5.0565      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5484      1.00000
      2     -24.5442      1.00000
      3     -24.4813      1.00000
      4     -24.4786      1.00000
      5     -24.3933      1.00000
      6     -24.3873      1.00000
      7     -22.7054      1.00000
      8     -22.7012      1.00000
      9     -22.6611      1.00000
     10     -22.6251      1.00000
     11     -22.6019      1.00000
     12     -22.5554      1.00000
     13     -22.0908      1.00000
     14     -22.0891      1.00000
     15     -22.0748      1.00000
     16     -22.0691      1.00000
     17     -22.0311      1.00000
     18     -22.0222      1.00000
     19     -18.3513      1.00000
     20     -18.3403      1.00000
     21     -18.3365      1.00000
     22     -16.0360      1.00000
     23     -16.0001      1.00000
     24     -15.9793      1.00000
     25     -15.8215      1.00000
     26     -15.8156      1.00000
     27     -15.7968      1.00000
     28     -13.1804      1.00000
     29     -13.1051      1.00000
     30     -12.9380      1.00000
     31     -12.8248      1.00000
     32     -12.7936      1.00000
     33     -12.7641      1.00000
     34     -11.9070      1.00000
     35     -11.8992      1.00000
     36     -11.8607      1.00000
     37     -11.4580      1.00000
     38     -11.3276      1.00000
     39     -11.0756      1.00000
     40     -10.5450      1.00000
     41     -10.4224      1.00000
     42     -10.3569      1.00000
     43     -10.0698      1.00000
     44     -10.0168      1.00000
     45      -9.9602      1.00000
     46      -9.9091      1.00000
     47      -9.8303      1.00000
     48      -9.5187      1.00000
     49      -9.3052      1.00000
     50      -9.2667      1.00000
     51      -9.2328      1.00000
     52      -9.1772      1.00000
     53      -8.9957      1.00000
     54      -8.9734      1.00000
     55      -8.7973      1.00000
     56      -8.7406      1.00000
     57      -8.6310      1.00000
     58      -8.6046      1.00000
     59      -8.5060      1.00000
     60      -8.4034      1.00000
     61      -8.3748      1.00000
     62      -8.2243      1.00000
     63      -8.1565      1.00000
     64      -7.8916      1.00000
     65      -7.8610      1.00000
     66      -7.7745      1.00000
     67      -7.7612      1.00000
     68      -7.7376      1.00000
     69      -7.4833      1.00000
     70      -7.4556      1.00000
     71      -7.3507      1.00000
     72      -7.3121      1.00000
     73      -6.9050      1.00000
     74      -6.8076      1.00000
     75      -6.7832      1.00000
     76      -6.5093      1.00000
     77      -6.4933      1.00000
     78      -6.4864      1.00000
     79      -6.2549      1.00000
     80      -6.1184      1.00000
     81      -6.1003      1.00000
     82      -5.8464      1.00000
     83      -5.6901      1.00000
     84      -5.6461      1.00000
     85      -5.5551      1.00000
     86      -5.3345      1.00000
     87      -5.2517      1.00000
     88      -5.1997      1.00000
     89      -5.1695      1.00000
     90      -5.1175      1.00000
     91      -5.0631      1.00000
     92      -5.0454      1.00000
     93      -5.0247      1.00000
     94      -4.8436      1.00000
     95      -4.7539      1.00000
     96      -4.6453      1.00000
     97      -4.6212      1.00000
     98      -4.5351      1.00000
     99      -4.5312      1.00000
    100      -4.1635      1.00000
    101      -4.1613      1.00000
    102      -4.1121      1.00000
    103      -4.0965      1.00000
    104      -3.9448      1.00000
    105      -3.8813      1.00000
    106      -3.3118      1.00000
    107      -3.2793      1.00000
    108      -3.1960      1.00000
    109      -3.1441      1.00000
    110      -3.1016      1.00000
    111      -3.0589      1.00000
    112      -2.3503      1.00000
    113      -2.3408      1.00000
    114      -2.0625      1.00000
    115      -2.0349      1.00000
    116      -1.9762      1.00000
    117      -1.9510      1.00000
    118      -1.8985      1.00000
    119      -1.8847      1.00000
    120      -1.8729      1.00000
    121      -1.8464      1.00000
    122      -1.8055      1.00000
    123      -1.7959      1.00000
    124      -1.3384      0.00000
    125      -1.3303      0.00000
    126      -1.2904      0.00000
    127      -1.2840      0.00000
    128      -1.2057      0.00000
    129      -1.1786      0.00000
    130      -0.5748      0.00000
    131      -0.5434      0.00000
    132      -0.5086      0.00000
    133      -0.5018      0.00000
    134      -0.4681      0.00000
    135      -0.4286      0.00000
    136      -0.2984      0.00000
    137      -0.1819      0.00000
    138      -0.1382      0.00000
    139      -0.0327      0.00000
    140       0.0257      0.00000
    141       0.0388      0.00000
    142       0.6851      0.00000
    143       0.7093      0.00000
    144       0.7523      0.00000
    145       1.0344      0.00000
    146       1.1014      0.00000
    147       1.3286      0.00000
    148       2.4458      0.00000
    149       2.5396      0.00000
    150       2.5512      0.00000
    151       2.6080      0.00000
    152       2.6953      0.00000
    153       3.0092      0.00000
    154       3.1202      0.00000
    155       3.1956      0.00000
    156       3.4695      0.00000
    157       3.5623      0.00000
    158       3.6577      0.00000
    159       3.7926      0.00000
    160       3.8140      0.00000
    161       3.9224      0.00000
    162       4.0384      0.00000
    163       4.1010      0.00000
    164       4.2642      0.00000
    165       4.4236      0.00000
    166       4.4640      0.00000
    167       4.6729      0.00000
    168       4.8013      0.00000
    169       5.1196      0.00000
    170       5.2282      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.5974      1.00000
      2     -24.5919      1.00000
      3     -24.4309      1.00000
      4     -24.4280      1.00000
      5     -24.4038      1.00000
      6     -24.3992      1.00000
      7     -22.6724      1.00000
      8     -22.6657      1.00000
      9     -22.6479      1.00000
     10     -22.5903      1.00000
     11     -22.5751      1.00000
     12     -22.5547      1.00000
     13     -22.0981      1.00000
     14     -22.0965      1.00000
     15     -22.0888      1.00000
     16     -22.0797      1.00000
     17     -22.0717      1.00000
     18     -22.0660      1.00000
     19     -18.3774      1.00000
     20     -18.3427      1.00000
     21     -18.3397      1.00000
     22     -16.0927      1.00000
     23     -15.9888      1.00000
     24     -15.9736      1.00000
     25     -15.7964      1.00000
     26     -15.7894      1.00000
     27     -15.7794      1.00000
     28     -13.2549      1.00000
     29     -13.0073      1.00000
     30     -12.9373      1.00000
     31     -12.8264      1.00000
     32     -12.7943      1.00000
     33     -12.7412      1.00000
     34     -11.9215      1.00000
     35     -11.8875      1.00000
     36     -11.8536      1.00000
     37     -11.5581      1.00000
     38     -11.2074      1.00000
     39     -11.1092      1.00000
     40     -10.5628      1.00000
     41     -10.5146      1.00000
     42     -10.3694      1.00000
     43     -10.0447      1.00000
     44     -10.0067      1.00000
     45      -9.8710      1.00000
     46      -9.8649      1.00000
     47      -9.6948      1.00000
     48      -9.5713      1.00000
     49      -9.3552      1.00000
     50      -9.3327      1.00000
     51      -9.2472      1.00000
     52      -9.0698      1.00000
     53      -9.0373      1.00000
     54      -8.9572      1.00000
     55      -8.8064      1.00000
     56      -8.7621      1.00000
     57      -8.7034      1.00000
     58      -8.6613      1.00000
     59      -8.6323      1.00000
     60      -8.4672      1.00000
     61      -8.4321      1.00000
     62      -8.2435      1.00000
     63      -8.0740      1.00000
     64      -7.7707      1.00000
     65      -7.6921      1.00000
     66      -7.6183      1.00000
     67      -7.5468      1.00000
     68      -7.5389      1.00000
     69      -7.5319      1.00000
     70      -7.5035      1.00000
     71      -7.4586      1.00000
     72      -7.4007      1.00000
     73      -6.9260      1.00000
     74      -6.9019      1.00000
     75      -6.8564      1.00000
     76      -6.6540      1.00000
     77      -6.6486      1.00000
     78      -6.6408      1.00000
     79      -6.1588      1.00000
     80      -6.1057      1.00000
     81      -6.0725      1.00000
     82      -5.7292      1.00000
     83      -5.7084      1.00000
     84      -5.6867      1.00000
     85      -5.5806      1.00000
     86      -5.5130      1.00000
     87      -5.3693      1.00000
     88      -5.3231      1.00000
     89      -5.1855      1.00000
     90      -5.0444      1.00000
     91      -4.9836      1.00000
     92      -4.9236      1.00000
     93      -4.8618      1.00000
     94      -4.7731      1.00000
     95      -4.7101      1.00000
     96      -4.6422      1.00000
     97      -4.6183      1.00000
     98      -4.5673      1.00000
     99      -4.5067      1.00000
    100      -4.2443      1.00000
    101      -4.2023      1.00000
    102      -4.1912      1.00000
    103      -4.1560      1.00000
    104      -3.8545      1.00000
    105      -3.7582      1.00000
    106      -3.2888      1.00000
    107      -3.2694      1.00000
    108      -3.2304      1.00000
    109      -3.1848      1.00000
    110      -3.1667      1.00000
    111      -2.9849      1.00000
    112      -2.2715      1.00000
    113      -2.2306      1.00000
    114      -2.0955      1.00000
    115      -2.0847      1.00000
    116      -1.9286      1.00000
    117      -1.9056      1.00000
    118      -1.9020      1.00000
    119      -1.8807      1.00000
    120      -1.8603      1.00000
    121      -1.8388      1.00000
    122      -1.8045      1.00000
    123      -1.7940      1.00000
    124      -1.4887      0.00000
    125      -1.3698      0.00000
    126      -1.2528      0.00000
    127      -1.2447      0.00000
    128      -1.2002      0.00000
    129      -1.1647      0.00000
    130      -0.6031      0.00000
    131      -0.6021      0.00000
    132      -0.5283      0.00000
    133      -0.5227      0.00000
    134      -0.4582      0.00000
    135      -0.4287      0.00000
    136      -0.1088      0.00000
    137      -0.0971      0.00000
    138      -0.0512      0.00000
    139       0.0058      0.00000
    140       0.0746      0.00000
    141       0.0939      0.00000
    142       0.7614      0.00000
    143       0.7722      0.00000
    144       0.8519      0.00000
    145       0.9047      0.00000
    146       0.9888      0.00000
    147       1.0694      0.00000
    148       2.1353      0.00000
    149       2.3931      0.00000
    150       2.4263      0.00000
    151       2.4616      0.00000
    152       2.5259      0.00000
    153       2.8340      0.00000
    154       2.9162      0.00000
    155       3.1075      0.00000
    156       3.2461      0.00000
    157       3.7456      0.00000
    158       3.7684      0.00000
    159       3.8465      0.00000
    160       3.8735      0.00000
    161       4.0927      0.00000
    162       4.1392      0.00000
    163       4.2510      0.00000
    164       4.4404      0.00000
    165       4.5357      0.00000
    166       4.7541      0.00000
    167       4.9623      0.00000
    168       5.0492      0.00000
    169       5.2586      0.00000
    170       5.5651      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.267   0.103  -0.291  -0.166  -0.006  -9.589   0.099  -0.280
  0.103  -9.437   0.083   0.020   0.075   0.099  -9.753   0.080
 -0.291   0.083  -8.926   0.088   0.005  -0.280   0.080  -9.260
 -0.166   0.020   0.088  -9.332  -0.097  -0.159   0.019   0.085
 -0.006   0.075   0.005  -0.097  -9.330  -0.006   0.071   0.005
 -9.589   0.099  -0.280  -0.159  -0.006  -9.862   0.096  -0.270
  0.099  -9.753   0.080   0.019   0.071   0.096 -10.020   0.077
 -0.280   0.080  -9.260   0.085   0.005  -0.270   0.077  -9.545
 -0.159   0.019   0.085  -9.651  -0.093  -0.153   0.018   0.082
 -0.006   0.071   0.005  -0.093  -9.649  -0.006   0.068   0.005
 -0.045   0.031  -0.020  -0.001  -0.005  -0.044   0.030  -0.020
 -0.080   0.056  -0.036  -0.001  -0.009  -0.078   0.054  -0.035
 -0.010   0.002   0.007  -0.001   0.009  -0.009   0.002   0.006
 -0.001  -0.004   0.006  -0.007   0.002  -0.001  -0.004   0.006
 -0.007  -0.001   0.006   0.006  -0.008  -0.007  -0.001   0.006
 -0.010  -0.000   0.008  -0.002   0.009  -0.009  -0.000   0.007
 -0.002  -0.002   0.005  -0.007   0.003  -0.002  -0.002   0.004
 -0.007  -0.002   0.006   0.006  -0.008  -0.007  -0.002   0.006
 pseudopotential strength for first ion, spin component:           2
 -7.363  -0.039   0.006   0.057   0.014  -7.766  -0.038   0.007
 -0.039  -7.131  -0.100   0.146   0.009  -0.038  -7.541  -0.097
  0.006  -0.100  -7.408  -0.027  -0.030   0.007  -0.097  -7.810
  0.057   0.146  -0.027  -7.161   0.127   0.056   0.142  -0.026
  0.014   0.009  -0.030   0.127  -7.329   0.014   0.009  -0.029
 -7.766  -0.038   0.007   0.056   0.014  -8.118  -0.037   0.007
 -0.038  -7.541  -0.097   0.142   0.009  -0.037  -7.900  -0.094
  0.007  -0.097  -7.810  -0.026  -0.029   0.007  -0.094  -8.161
  0.056   0.142  -0.026  -7.571   0.123   0.054   0.137  -0.025
  0.014   0.009  -0.029   0.123  -7.733   0.013   0.009  -0.028
 -0.009  -0.004  -0.004  -0.008  -0.002  -0.008  -0.004  -0.003
 -0.014  -0.007  -0.006  -0.014  -0.004  -0.012  -0.008  -0.005
 -0.014   0.021   0.004   0.005   0.013  -0.014   0.020   0.004
  0.005  -0.020   0.017  -0.016  -0.005   0.005  -0.019   0.016
 -0.013   0.005   0.006   0.010  -0.012  -0.012   0.005   0.006
 -0.015   0.025   0.004   0.006   0.015  -0.015   0.023   0.004
  0.006  -0.023   0.020  -0.018  -0.007   0.006  -0.022   0.019
 -0.015   0.006   0.006   0.012  -0.014  -0.014   0.006   0.006
 total augmentation occupancy for first ion, spin component:           1
  5.750  -1.266   0.430   1.537   0.905  -3.718   1.387  -0.699  -1.701  -0.918   0.284  -0.073  -0.040   0.259  -0.094  -0.016
 -1.266   6.147  -0.645   0.111  -0.188   1.372  -4.539   0.831  -0.254   0.175  -0.343   0.010   0.377  -0.341   0.251  -0.023
  0.430  -0.645   4.918   0.263   0.096  -0.704   0.829  -2.493  -0.111  -0.030  -0.134   0.018  -0.139   0.170  -0.124   0.018
  1.537   0.111   0.263   7.492   2.236  -1.698  -0.252  -0.118  -5.771  -2.428  -0.386  -0.003   0.258  -0.232  -0.036  -0.024
  0.905  -0.188   0.096   2.236   5.478  -0.918   0.176  -0.031  -2.427  -3.571  -0.326   0.046   0.038  -0.221   0.051   0.009
 -3.718   1.372  -0.704  -1.698  -0.918   3.261  -1.400   0.751   1.718   0.929  -0.213   0.057   0.048  -0.252   0.108   0.002
  1.387  -4.539   0.829  -0.252   0.176  -1.400   4.212  -0.888   0.298  -0.127   0.358  -0.036  -0.412   0.371  -0.251   0.046
 -0.699   0.831  -2.493  -0.118  -0.031   0.751  -0.888   1.924   0.057  -0.007   0.114  -0.030   0.140  -0.195   0.116  -0.016
 -1.701  -0.254  -0.111  -5.771  -2.427   1.718   0.298   0.057   5.439   2.479   0.412  -0.035  -0.260   0.242   0.030   0.035
 -0.918   0.175  -0.030  -2.428  -3.571   0.929  -0.127  -0.007   2.479   3.168   0.324  -0.057  -0.040   0.228  -0.023   0.001
  0.284  -0.343  -0.134  -0.386  -0.326  -0.213   0.358   0.114   0.412   0.324   1.938  -0.372   0.102  -0.134   0.055  -0.026
 -0.073   0.010   0.018  -0.003   0.046   0.057  -0.036  -0.030  -0.035  -0.057  -0.372   0.089  -0.027   0.036  -0.007   0.006
 -0.040   0.377  -0.139   0.258   0.038   0.048  -0.412   0.140  -0.260  -0.040   0.102  -0.027   0.246   0.037  -0.014  -0.038
  0.259  -0.341   0.170  -0.232  -0.221  -0.252   0.371  -0.195   0.242   0.228  -0.134   0.036   0.037   0.285   0.043  -0.007
 -0.094   0.251  -0.124  -0.036   0.051   0.108  -0.251   0.116   0.030  -0.023   0.055  -0.007  -0.014   0.043   0.302   0.003
 -0.016  -0.023   0.018  -0.024   0.009   0.002   0.046  -0.016   0.035   0.001  -0.026   0.006  -0.038  -0.007   0.003   0.007
 -0.027   0.025  -0.008   0.019   0.010   0.036  -0.045   0.024  -0.033  -0.020   0.033  -0.008  -0.007  -0.047  -0.007   0.001
  0.007  -0.023   0.033  -0.003  -0.020  -0.017   0.033  -0.027   0.006   0.010  -0.011   0.002   0.003  -0.007  -0.049  -0.000
 total augmentation occupancy for first ion, spin component:           2
  3.273  -0.766   0.952   1.454   0.641  -1.897   0.502  -0.502  -0.985  -0.506   0.053  -0.035  -0.018   0.045  -0.025  -0.011
 -0.766   4.310  -0.624  -0.048  -0.376   0.519  -2.387   0.355   0.130   0.253  -0.113  -0.041   0.132  -0.117   0.076   0.025
  0.952  -0.624   1.693  -0.165   0.004  -0.501   0.356  -0.963   0.024  -0.036   0.054  -0.004  -0.044   0.047  -0.021  -0.008
  1.454  -0.048  -0.165   4.675   1.618  -0.988   0.130   0.031  -2.805  -1.127  -0.055  -0.068   0.081  -0.054  -0.028   0.008
  0.641  -0.376   0.004   1.618   3.666  -0.508   0.253  -0.035  -1.128  -2.114  -0.018  -0.024   0.012  -0.067  -0.007   0.009
 -1.897   0.519  -0.501  -0.988  -0.508   1.009  -0.351   0.280   0.676   0.379  -0.032   0.018   0.011  -0.025   0.014   0.007
  0.502  -2.387   0.356   0.130   0.253  -0.351   1.244  -0.217  -0.126  -0.178   0.055   0.029  -0.066   0.062  -0.045  -0.016
 -0.502   0.355  -0.963   0.031  -0.035   0.280  -0.217   0.436   0.021   0.042  -0.028   0.004   0.024  -0.023   0.012   0.005
 -0.985   0.130   0.024  -2.805  -1.128   0.676  -0.126   0.021   1.614   0.785   0.025   0.047  -0.045   0.031   0.022  -0.006
 -0.506   0.253  -0.036  -1.127  -2.114   0.379  -0.178   0.042   0.785   1.129   0.009   0.020  -0.011   0.038   0.001  -0.005
  0.053  -0.113   0.054  -0.055  -0.018  -0.032   0.055  -0.028   0.025   0.009  -0.157   0.073  -0.014   0.018  -0.007   0.001
 -0.035  -0.041  -0.004  -0.068  -0.024   0.018   0.029   0.004   0.047   0.020   0.073  -0.017   0.001  -0.003   0.002  -0.001
 -0.018   0.132  -0.044   0.081   0.012   0.011  -0.066   0.024  -0.045  -0.011  -0.014   0.001   0.003  -0.008   0.003   0.004
  0.045  -0.117   0.047  -0.054  -0.067  -0.025   0.062  -0.023   0.031   0.038   0.018  -0.003  -0.008   0.002  -0.003   0.000
 -0.025   0.076  -0.021  -0.028  -0.007   0.014  -0.045   0.012   0.022   0.001  -0.007   0.002   0.003  -0.003  -0.005  -0.000
 -0.011   0.025  -0.008   0.008   0.009   0.007  -0.016   0.005  -0.006  -0.005   0.001  -0.001   0.004   0.000  -0.000  -0.001
  0.009  -0.024   0.013  -0.018  -0.013  -0.006   0.015  -0.008   0.012   0.009  -0.002   0.001   0.000   0.005   0.000  -0.000
 -0.007   0.009   0.000  -0.002  -0.010   0.005  -0.007   0.000   0.002   0.006   0.001  -0.000  -0.000   0.001   0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.309   0.395   7.159   7.863
  2        0.309   0.395   7.159   7.863
  3        0.309   0.395   7.159   7.863
  4        0.309   0.395   7.159   7.863
  5        0.309   0.395   7.159   7.863
  6        0.309   0.395   7.159   7.863
  7        0.637   0.047   0.000   0.684
  8        0.637   0.047   0.000   0.684
  9        0.637   0.047   0.000   0.684
 10        0.637   0.049   0.000   0.686
 11        0.637   0.049   0.000   0.686
 12        0.637   0.049   0.000   0.686
 13        0.854   1.699   0.000   2.553
 14        0.854   1.699   0.000   2.553
 15        0.854   1.699   0.000   2.553
 16        0.854   1.699   0.000   2.553
 17        0.854   1.698   0.000   2.553
 18        0.854   1.698   0.000   2.553
 19        0.868   1.787   0.000   2.655
 20        0.868   1.788   0.000   2.655
 21        0.868   1.788   0.000   2.655
 22        0.860   1.809   0.000   2.669
 23        0.860   1.810   0.000   2.670
 24        0.860   1.810   0.000   2.670
 25        0.860   1.810   0.000   2.670
 26        0.860   1.810   0.000   2.670
 27        0.860   1.809   0.000   2.669
 28        0.863   1.702   0.000   2.565
 29        0.863   1.702   0.000   2.565
 30        0.863   1.702   0.000   2.565
 31        0.863   1.702   0.000   2.565
 32        0.863   1.702   0.000   2.565
 33        0.863   1.702   0.000   2.565
 34        0.879   1.771   0.000   2.650
 35        0.879   1.770   0.000   2.649
 36        0.879   1.770   0.000   2.649
 37        1.551   3.551   0.000   5.102
 38        1.551   3.552   0.000   5.102
 39        1.551   3.551   0.000   5.102
 40        1.551   3.552   0.000   5.102
 41        1.551   3.551   0.000   5.102
 42        1.551   3.551   0.000   5.102
 43        1.562   3.598   0.000   5.160
 44        1.562   3.598   0.000   5.160
 45        1.562   3.598   0.000   5.160
 46        1.562   3.598   0.000   5.160
 47        1.562   3.598   0.000   5.160
 48        1.562   3.598   0.000   5.160
 49        1.571   3.565   0.000   5.136
 50        1.571   3.565   0.000   5.136
 51        1.571   3.565   0.000   5.136
 52        1.571   3.565   0.000   5.136
 53        1.571   3.565   0.000   5.136
 54        1.571   3.565   0.000   5.136
------------------------------------------------
tot       54.483 108.876  42.956 206.315
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.019   2.494   2.524
  2        0.011   0.019   2.493   2.524
  3        0.011   0.019   2.494   2.524
  4        0.011   0.019   2.493   2.524
  5        0.011   0.019   2.494   2.524
  6        0.011   0.019   2.494   2.524
  7       -0.000   0.000   0.000  -0.000
  8       -0.000   0.000   0.000  -0.000
  9       -0.000   0.000   0.000  -0.000
 10        0.001  -0.000   0.000   0.001
 11        0.001  -0.000   0.000   0.001
 12        0.001  -0.000   0.000   0.001
 13        0.001   0.000   0.000   0.001
 14        0.001   0.000   0.000   0.001
 15        0.001   0.000   0.000   0.001
 16        0.001   0.000   0.000   0.001
 17        0.001   0.000   0.000   0.001
 18        0.001   0.000   0.000   0.001
 19        0.003   0.027   0.000   0.031
 20        0.003   0.027   0.000   0.031
 21        0.003   0.027   0.000   0.031
 22        0.003   0.019   0.000   0.022
 23        0.003   0.019   0.000   0.022
 24        0.003   0.019   0.000   0.022
 25        0.003   0.019   0.000   0.022
 26        0.003   0.019   0.000   0.022
 27        0.003   0.019   0.000   0.022
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000  -0.003   0.000  -0.002
 35        0.000  -0.003   0.000  -0.002
 36        0.000  -0.003   0.000  -0.002
 37        0.014   0.118   0.000   0.132
 38        0.014   0.118   0.000   0.132
 39        0.014   0.118   0.000   0.132
 40        0.014   0.118   0.000   0.132
 41        0.014   0.118   0.000   0.132
 42        0.014   0.118   0.000   0.132
 43        0.014   0.114   0.000   0.128
 44        0.014   0.114   0.000   0.128
 45        0.014   0.114   0.000   0.128
 46        0.014   0.114   0.000   0.128
 47        0.014   0.114   0.000   0.128
 48        0.014   0.114   0.000   0.128
 49        0.004   0.061   0.000   0.065
 50        0.004   0.061   0.000   0.065
 51        0.004   0.061   0.000   0.065
 52        0.004   0.061   0.000   0.065
 53        0.004   0.061   0.000   0.065
 54        0.004   0.061   0.000   0.065
------------------------------------------------
tot        0.297   2.057  14.963  17.316
 
    FORLOC:  cpu time    0.0198: real time    0.0198
    FORNL :  cpu time    4.0872: real time    4.0878
    STRESS:  cpu time    4.5948: real time    4.5968
    FORCOR:  cpu time    0.1386: real time    0.1421
    OFIELD:  cpu time    0.0012: real time    0.0040

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.23144

 E6    (eV) :    -2.8641
 E8    (eV) :    -1.3673
 % E8        : 32.31
    FORVDW:  cpu time    0.2198: real time    0.3985

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   244.11921   244.11921   244.11921
  Ewald   22755.81724 -4188.41318 -3551.05287    -3.97219   -19.40638 -4065.82829
  Hartree 25973.44820  1710.68957  2283.68051    -3.83023   -16.53367 -3661.64627
  E(xc)   -1192.24414 -1199.15670 -1198.98813     0.00085    -0.01006    -1.04046
  Local  -52542.12668 -1462.45424 -2669.73487     7.84082    35.78121  7708.32016
  n-local  -586.19411  -572.21545  -572.54566    -0.02266     0.01571     2.09474
  augment  1058.77145  1064.25923  1064.13840     0.01997    -0.00927     0.84135
  Kinetic  4292.12404  4405.64705  4402.86200    -0.02455     0.18307    17.07273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.80212    -2.60364    -2.63205     0.00013     0.00094     0.18082
  -------------------------------------------------------------------------------------
  Total      -0.08690    -0.12815    -0.15347     0.01214     0.02155    -0.00521
  in kB      -0.10669    -0.15732    -0.18841     0.01491     0.02646    -0.00640
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1305.02
      direct lattice vectors                 reciprocal lattice vectors
     6.550925798 -0.000514244 -0.989569215     0.152551845  0.038308105 -0.000670878
    -3.311194427 13.061053026 -7.131885401     0.000009638  0.076579059  0.000024010
     0.068246038 -0.004788426 15.245137613     0.009906723  0.038311336  0.065562370

  length of vectors
     6.625245377 15.245291209 15.245291119     0.157289626  0.076579063  0.076578888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.138E+02 0.201E+03 -.452E+03   0.156E+02 -.199E+03 0.451E+03   -.186E+01 -.136E+01 0.139E+01
   0.607E+02 -.491E+03 0.412E+02   -.588E+02 0.490E+03 -.421E+02   -.192E+01 0.164E+01 0.942E+00
   0.113E+03 0.288E+03 0.387E+03   -.111E+03 -.288E+03 -.386E+03   -.227E+01 -.270E+00 -.140E+01
   -.140E+02 -.202E+03 -.453E+03   0.158E+02 0.201E+03 0.452E+03   -.185E+01 0.138E+01 0.139E+01
   0.608E+02 0.490E+03 0.414E+02   -.589E+02 -.489E+03 -.423E+02   -.192E+01 -.163E+01 0.925E+00
   0.113E+03 -.289E+03 0.386E+03   -.111E+03 0.289E+03 -.385E+03   -.228E+01 0.263E+00 -.140E+01
   -.522E+02 0.387E+02 0.305E+02   0.575E+02 -.404E+02 -.323E+02   -.529E+01 0.168E+01 0.178E+01
   -.623E+02 0.563E-01 -.358E+02   0.680E+02 -.529E-01 0.370E+02   -.573E+01 -.249E-02 -.110E+01
   -.523E+02 -.387E+02 0.306E+02   0.575E+02 0.404E+02 -.323E+02   -.529E+01 -.169E+01 0.178E+01
   0.483E+02 -.511E+02 -.372E+02   -.538E+02 0.528E+02 0.389E+02   0.550E+01 -.163E+01 -.178E+01
   0.615E+02 0.450E-01 0.505E+02   -.674E+02 -.487E-01 -.515E+02   0.592E+01 0.242E-02 0.101E+01
   0.483E+02 0.512E+02 -.372E+02   -.538E+02 -.529E+02 0.389E+02   0.550E+01 0.163E+01 -.178E+01
   0.122E+02 -.967E+02 0.119E+03   -.150E+02 0.100E+03 -.123E+03   0.286E+01 -.373E+01 0.344E+01
   -.212E+01 0.152E+03 0.249E+02   -.374E+00 -.157E+03 -.259E+02   0.248E+01 0.518E+01 0.965E+00
   -.273E+02 -.551E+02 -.141E+03   0.258E+02 0.566E+02 0.146E+03   0.152E+01 -.144E+01 -.544E+01
   0.121E+02 0.971E+02 0.119E+03   -.150E+02 -.101E+03 -.123E+03   0.285E+01 0.374E+01 0.344E+01
   -.233E+01 -.152E+03 0.245E+02   -.149E+00 0.157E+03 -.255E+02   0.248E+01 -.518E+01 0.968E+00
   -.272E+02 0.552E+02 -.141E+03   0.257E+02 -.567E+02 0.147E+03   0.151E+01 0.145E+01 -.543E+01
   -.105E+03 0.434E+02 0.413E+02   0.107E+03 -.441E+02 -.420E+02   -.200E+01 0.659E+00 0.686E+00
   -.117E+03 0.282E+00 -.333E+02   0.119E+03 -.284E+00 0.338E+02   -.216E+01 -.105E-01 -.454E+00
   -.105E+03 -.435E+02 0.416E+02   0.107E+03 0.442E+02 -.423E+02   -.199E+01 -.673E+00 0.683E+00
   0.171E+02 -.137E+03 0.368E+02   -.165E+02 0.138E+03 -.373E+02   -.576E+00 -.633E+00 0.559E+00
   0.262E+02 0.102E+03 0.968E+02   -.256E+02 -.103E+03 -.973E+02   -.588E+00 0.723E+00 0.404E+00
   -.943E+01 0.351E+02 -.138E+03   0.102E+02 -.350E+02 0.139E+03   -.759E+00 -.890E-01 -.673E+00
   0.171E+02 0.138E+03 0.367E+02   -.165E+02 -.138E+03 -.373E+02   -.564E+00 0.630E+00 0.562E+00
   0.261E+02 -.102E+03 0.967E+02   -.255E+02 0.103E+03 -.972E+02   -.596E+00 -.721E+00 0.407E+00
   -.940E+01 -.349E+02 -.138E+03   0.102E+02 0.349E+02 0.139E+03   -.762E+00 0.901E-01 -.675E+00
   -.193E+02 -.229E+03 0.124E+03   0.211E+02 0.231E+03 -.129E+03   -.181E+01 -.253E+01 0.561E+01
   -.164E+02 0.218E+03 0.143E+03   0.191E+02 -.224E+03 -.143E+03   -.267E+01 0.583E+01 -.415E-01
   -.757E+02 0.113E+02 -.249E+03   0.790E+02 -.805E+01 0.254E+03   -.333E+01 -.329E+01 -.439E+01
   -.193E+02 0.229E+03 0.124E+03   0.212E+02 -.232E+03 -.129E+03   -.182E+01 0.254E+01 0.560E+01
   -.165E+02 -.218E+03 0.143E+03   0.191E+02 0.224E+03 -.143E+03   -.267E+01 -.584E+01 -.268E-01
   -.757E+02 -.109E+02 -.250E+03   0.791E+02 0.763E+01 0.254E+03   -.332E+01 0.330E+01 -.438E+01
   0.782E+02 -.124E+03 -.839E+02   -.804E+02 0.124E+03 0.847E+02   0.223E+01 -.707E+00 -.750E+00
   0.110E+03 0.198E+00 0.128E+03   -.113E+03 -.203E+00 -.128E+03   0.242E+01 0.245E-02 0.461E+00
   0.783E+02 0.124E+03 -.839E+02   -.805E+02 -.124E+03 0.847E+02   0.223E+01 0.709E+00 -.747E+00
   -.333E+02 -.589E+02 0.301E+03   0.545E+02 0.375E+02 -.292E+03   -.213E+02 0.215E+02 -.916E+01
   -.909E+02 0.283E+03 -.819E+02   0.112E+03 -.261E+03 0.913E+02   -.213E+02 -.214E+02 -.936E+01
   -.106E+03 -.224E+03 -.183E+03   0.122E+03 0.225E+03 0.156E+03   -.157E+02 -.167E+00 0.274E+02
   -.332E+02 0.595E+02 0.300E+03   0.544E+02 -.380E+02 -.291E+03   -.213E+02 -.215E+02 -.922E+01
   -.912E+02 -.283E+03 -.830E+02   0.112E+03 0.262E+03 0.924E+02   -.213E+02 0.213E+02 -.942E+01
   -.106E+03 0.224E+03 -.184E+03   0.122E+03 -.224E+03 0.156E+03   -.158E+02 0.138E+00 0.274E+02
   -.471E+02 -.219E+03 0.365E+02   0.672E+02 0.202E+03 -.172E+02   -.201E+02 0.170E+02 -.193E+02
   -.253E+02 0.134E+03 0.181E+03   0.428E+02 -.107E+03 -.180E+03   -.174E+02 -.276E+02 -.108E+01
   -.816E+02 0.830E+02 -.193E+03   0.945E+02 -.936E+02 0.165E+03   -.129E+02 0.105E+02 0.281E+02
   -.472E+02 0.219E+03 0.363E+02   0.673E+02 -.202E+03 -.170E+02   -.202E+02 -.170E+02 -.193E+02
   -.253E+02 -.135E+03 0.179E+03   0.427E+02 0.107E+03 -.178E+03   -.173E+02 0.276E+02 -.121E+01
   -.819E+02 -.842E+02 -.194E+03   0.949E+02 0.949E+02 0.166E+03   -.130E+02 -.106E+02 0.280E+02
   0.132E+03 -.531E+03 0.608E+02   -.169E+03 0.555E+03 -.561E+02   0.372E+02 -.238E+02 -.470E+01
   0.183E+03 0.335E+03 0.398E+03   -.223E+03 -.348E+03 -.412E+03   0.401E+02 0.127E+02 0.143E+02
   0.454E+02 0.197E+03 -.512E+03   -.793E+02 -.208E+03 0.539E+03   0.339E+02 0.112E+02 -.264E+02
   0.132E+03 0.532E+03 0.607E+02   -.169E+03 -.556E+03 -.560E+02   0.372E+02 0.238E+02 -.471E+01
   0.183E+03 -.334E+03 0.398E+03   -.223E+03 0.347E+03 -.412E+03   0.401E+02 -.126E+02 0.144E+02
   0.454E+02 -.197E+03 -.513E+03   -.793E+02 0.208E+03 0.539E+03   0.340E+02 -.111E+02 -.265E+02
 -----------------------------------------------------------------------------------------------
   0.115E+02 0.618E-01 -.171E+01   0.711E-13 -.938E-12 -.341E-12   -.115E+02 -.621E-01 0.171E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.14329      4.03730      8.58252        -0.003502     -0.007694     -0.006598
      4.05820      5.30914      6.82105         0.000272      0.001027      0.008544
      1.79305      3.70846      6.61041        -0.001018      0.006434      0.000371
      3.09844      9.02039      0.46510        -0.002175      0.006814     -0.003565
      0.74869      7.74669     -0.30568        -0.000675      0.002226      0.006273
     -1.51718      9.34947     -0.51534        -0.003573     -0.011229     -0.002303
      3.26955      6.24267      3.15138         0.006046     -0.009209     -0.006114
      1.72161      0.00016      7.70034         0.008563      0.000939      0.009538
     -0.04136      6.81646     -3.97397         0.005641      0.009408     -0.005519
     -1.26373      7.59681      4.62666         0.011512      0.005381      0.001066
      0.07809     13.05806     -1.26746         0.013280     -0.001317     -0.006384
      2.04496      5.45372     11.75584         0.014633     -0.004313     -0.001037
      1.80789      6.09497      4.72740        -0.004318      0.012149      0.000325
     -0.02128      1.23348      7.41234        -0.008451     -0.005961     -0.000903
      4.79749      5.72392      9.74291         0.004184     -0.004410     -0.002658
     -1.50258      6.96114     -2.39734        -0.009789     -0.005439     -0.002931
      3.21942     11.82543     -0.70652         0.002000     -0.003761     -0.004282
      1.48872      7.32943      2.61328        -0.005627      0.005692      0.008775
      2.28152      6.55690      3.48405        -0.005919     -0.008847     -0.005138
      0.65242     -0.00034      7.49428         0.003242     -0.012333      0.006880
     -1.02922      6.50151     -3.64139         0.000125      0.001135     -0.012679
      0.49342      6.49899      5.14682        -0.009398      0.002727      0.012821
      5.11401      1.21931      6.17224         0.000493      0.008208     -0.009528
      3.48669      5.33185     10.18368        -0.006257     -0.009284      0.007984
      3.73374      6.55619     -2.96820         0.002973     -0.004464      0.012233
      1.80409     11.83734     -0.95764        -0.009881     -0.001699     -0.009704
      0.17747      7.72055      3.05466        -0.010822      0.013163     -0.002716
     -0.15392      6.03759      6.36987         0.006977      0.020260     -0.002903
      4.27799      2.41379      6.13949        -0.002995     -0.010103     -0.009910
      2.53148      4.59994      9.36022        -0.014057     -0.007449      0.007756
      3.08740      7.01725     -1.74482        -0.001599     -0.013578     -0.006364
      0.96858     10.64255     -0.98867        -0.015542      0.005116     -0.007919
     -0.77875      8.45357      2.23227         0.010217      0.005286      0.018095
     -0.26456      7.30640      4.30614         0.011606      0.006267      0.002367
      1.15241     13.05853     -1.09010         0.007709     -0.002169     -0.011964
      3.04416      5.74470     11.43555         0.009514     -0.008699      0.004911
      2.55939      5.25072      5.44753        -0.003993     -0.000982     -0.005965
      0.65414      2.36978      7.63221         0.004055     -0.004398      0.003413
     -1.29593      5.43390      9.50640        -0.000174      0.009806      0.007962
     -0.75151      7.80487     -1.67639         0.001919      0.000834     -0.007374
     -2.65527     10.68993      0.50488        -0.001239      0.012423      0.004592
      1.94628      7.62106      1.38777        -0.001964     -0.006126      0.006173
      0.48080      5.16297      7.08958         0.003643      0.020172      0.014463
      4.84546      3.54914      6.41283        -0.003161      0.004212     -0.021901
      2.87148      4.34235      8.13397         0.005878     -0.024443      0.006690
      3.72206      7.89247     -1.02593         0.004817     -0.014403      0.015913
      1.53550      9.50771     -0.71240         0.001657     -0.004709     -0.025387
     -0.43782      8.71442      1.00694         0.003253      0.024180      0.008471
     -1.30649      6.46024      6.70833        -0.003594      0.000337      0.003033
      3.03429      2.34337      5.87516        -0.005571      0.001882     -0.001501
      1.39695      4.24694      9.81884        -0.000115     -0.000420      0.001683
      1.93474      6.59496     -1.40631        -0.006206     -0.003001      0.002929
     -0.27522     10.71202     -1.25380         0.000726      0.001516     -0.000763
     -1.91313      8.80560      2.69147        -0.003317      0.002847      0.000749
 -----------------------------------------------------------------------------------
    total drift:                                0.002614     -0.000307     -0.000589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -403.73313950 eV

  energy  without entropy=     -403.73313950  energy(sigma->0) =     -403.73313950
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2078: real time    0.2084


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.08690      0.01214     -0.00521
      0.01214     -0.12815      0.02155
     -0.00521      0.02155     -0.15347
  FORCES: max atom, RMS     0.026015    0.014226
  FORCE total and by dimension    0.104542    0.025387
  Stress total and by dimension    0.220915    0.153467
 writing wavefunctions
     LOOP+:  cpu time   41.4334: real time   41.9976
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.309   0.395   7.159   7.863
  2        0.309   0.395   7.159   7.863
  3        0.309   0.395   7.159   7.863
  4        0.309   0.395   7.159   7.863
  5        0.309   0.395   7.159   7.863
  6        0.309   0.395   7.159   7.863
  7        0.637   0.047   0.000   0.684
  8        0.637   0.047   0.000   0.684
  9        0.637   0.047   0.000   0.684
 10        0.637   0.049   0.000   0.686
 11        0.637   0.049   0.000   0.686
 12        0.637   0.049   0.000   0.686
 13        0.854   1.699   0.000   2.553
 14        0.854   1.699   0.000   2.553
 15        0.854   1.699   0.000   2.553
 16        0.854   1.699   0.000   2.553
 17        0.854   1.698   0.000   2.553
 18        0.854   1.698   0.000   2.553
 19        0.868   1.787   0.000   2.655
 20        0.868   1.788   0.000   2.655
 21        0.868   1.788   0.000   2.655
 22        0.860   1.809   0.000   2.669
 23        0.860   1.810   0.000   2.670
 24        0.860   1.810   0.000   2.670
 25        0.860   1.810   0.000   2.670
 26        0.860   1.810   0.000   2.670
 27        0.860   1.809   0.000   2.669
 28        0.863   1.702   0.000   2.565
 29        0.863   1.702   0.000   2.565
 30        0.863   1.702   0.000   2.565
 31        0.863   1.702   0.000   2.565
 32        0.863   1.702   0.000   2.565
 33        0.863   1.702   0.000   2.565
 34        0.879   1.771   0.000   2.650
 35        0.879   1.770   0.000   2.649
 36        0.879   1.770   0.000   2.649
 37        1.551   3.551   0.000   5.102
 38        1.551   3.552   0.000   5.102
 39        1.551   3.551   0.000   5.102
 40        1.551   3.552   0.000   5.102
 41        1.551   3.551   0.000   5.102
 42        1.551   3.551   0.000   5.102
 43        1.562   3.598   0.000   5.160
 44        1.562   3.598   0.000   5.160
 45        1.562   3.598   0.000   5.160
 46        1.562   3.598   0.000   5.160
 47        1.562   3.598   0.000   5.160
 48        1.562   3.598   0.000   5.160
 49        1.571   3.565   0.000   5.136
 50        1.571   3.565   0.000   5.136
 51        1.571   3.565   0.000   5.136
 52        1.571   3.565   0.000   5.136
 53        1.571   3.565   0.000   5.136
 54        1.571   3.565   0.000   5.136
------------------------------------------------
tot       54.483 108.876  42.956 206.315
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.019   2.494   2.524
  2        0.011   0.019   2.493   2.524
  3        0.011   0.019   2.494   2.524
  4        0.011   0.019   2.493   2.524
  5        0.011   0.019   2.494   2.524
  6        0.011   0.019   2.494   2.524
  7       -0.000   0.000   0.000  -0.000
  8       -0.000   0.000   0.000  -0.000
  9       -0.000   0.000   0.000  -0.000
 10        0.001  -0.000   0.000   0.001
 11        0.001  -0.000   0.000   0.001
 12        0.001  -0.000   0.000   0.001
 13        0.001   0.000   0.000   0.001
 14        0.001   0.000   0.000   0.001
 15        0.001   0.000   0.000   0.001
 16        0.001   0.000   0.000   0.001
 17        0.001   0.000   0.000   0.001
 18        0.001   0.000   0.000   0.001
 19        0.003   0.027   0.000   0.031
 20        0.003   0.027   0.000   0.031
 21        0.003   0.027   0.000   0.031
 22        0.003   0.019   0.000   0.022
 23        0.003   0.019   0.000   0.022
 24        0.003   0.019   0.000   0.022
 25        0.003   0.019   0.000   0.022
 26        0.003   0.019   0.000   0.022
 27        0.003   0.019   0.000   0.022
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000  -0.003   0.000  -0.002
 35        0.000  -0.003   0.000  -0.002
 36        0.000  -0.003   0.000  -0.002
 37        0.014   0.118   0.000   0.132
 38        0.014   0.118   0.000   0.132
 39        0.014   0.118   0.000   0.132
 40        0.014   0.118   0.000   0.132
 41        0.014   0.118   0.000   0.132
 42        0.014   0.118   0.000   0.132
 43        0.014   0.114   0.000   0.128
 44        0.014   0.114   0.000   0.128
 45        0.014   0.114   0.000   0.128
 46        0.014   0.114   0.000   0.128
 47        0.014   0.114   0.000   0.128
 48        0.014   0.114   0.000   0.128
 49        0.004   0.061   0.000   0.065
 50        0.004   0.061   0.000   0.065
 51        0.004   0.061   0.000   0.065
 52        0.004   0.061   0.000   0.065
 53        0.004   0.061   0.000   0.065
 54        0.004   0.061   0.000   0.065
------------------------------------------------
tot        0.297   2.057  14.963  17.316
 

 total amount of memory used by VASP on root node   111866. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19316. kBytes
   fftplans  :       4139. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      46869. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       84.510
                            User time (sec):       82.718
                          System time (sec):        1.792
                         Elapsed time (sec):       87.916
  
                   Maximum memory used (kb):      239260.
                   Average memory used (kb):           0.
  
                          Minor page faults:        59917
                          Major page faults:            9
                 Voluntary context switches:        28527
